----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:06:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.315021460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.315021460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.315021460000000 Atomic positions (fractional): *1 O 0.08073629127893 0.41926370872107 0.58073629127893 15.999 2 O 0.41926370872107 0.58073629127893 0.08073629127893 15.999 3 O 0.58073629127893 0.08073629127893 0.41926370872107 15.999 4 O 0.91926370872107 0.91926370872107 0.91926370872107 15.999 5 O 0.08073629127893 0.08073629127893 0.08073629127893 15.999 6 O 0.41926370872107 0.91926370872107 0.58073629127893 15.999 7 O 0.58073629127893 0.41926370872107 0.91926370872107 15.999 8 O 0.91926370872107 0.58073629127893 0.41926370872107 15.999 *9 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 11 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 12 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.315021460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.315021460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.315021460000000 Atomic positions (fractional): *1 O 0.08073629127893 0.41926370872107 0.58073629127893 15.999 > 1 2 O 0.41926370872107 0.58073629127893 0.08073629127893 15.999 > 2 3 O 0.58073629127893 0.08073629127893 0.41926370872107 15.999 > 3 4 O 0.91926370872107 0.91926370872107 0.91926370872107 15.999 > 4 5 O 0.08073629127893 0.08073629127893 0.08073629127893 15.999 > 5 6 O 0.41926370872107 0.91926370872107 0.58073629127893 15.999 > 6 7 O 0.58073629127893 0.41926370872107 0.91926370872107 15.999 > 7 8 O 0.91926370872107 0.58073629127893 0.41926370872107 15.999 > 8 *9 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 9 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 10 11 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 11 12 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.630042919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.630042919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.630042919999999 Atomic positions (fractional): *1 O 0.04036814563946 0.20963185436054 0.29036814563946 15.999 > 1 2 O 0.54036814563946 0.20963185436054 0.29036814563946 15.999 > 1 3 O 0.04036814563946 0.70963185436054 0.29036814563946 15.999 > 1 4 O 0.54036814563946 0.70963185436054 0.29036814563946 15.999 > 1 5 O 0.04036814563946 0.20963185436054 0.79036814563946 15.999 > 1 6 O 0.54036814563946 0.20963185436054 0.79036814563946 15.999 > 1 7 O 0.04036814563946 0.70963185436054 0.79036814563946 15.999 > 1 8 O 0.54036814563946 0.70963185436054 0.79036814563946 15.999 > 1 9 O 0.20963185436054 0.29036814563946 0.04036814563946 15.999 > 2 10 O 0.70963185436054 0.29036814563946 0.04036814563946 15.999 > 2 11 O 0.20963185436054 0.79036814563946 0.04036814563946 15.999 > 2 12 O 0.70963185436054 0.79036814563946 0.04036814563946 15.999 > 2 13 O 0.20963185436054 0.29036814563946 0.54036814563946 15.999 > 2 14 O 0.70963185436054 0.29036814563946 0.54036814563946 15.999 > 2 15 O 0.20963185436054 0.79036814563946 0.54036814563946 15.999 > 2 16 O 0.70963185436054 0.79036814563946 0.54036814563946 15.999 > 2 17 O 0.29036814563946 0.04036814563946 0.20963185436054 15.999 > 3 18 O 0.79036814563946 0.04036814563946 0.20963185436054 15.999 > 3 19 O 0.29036814563946 0.54036814563946 0.20963185436054 15.999 > 3 20 O 0.79036814563946 0.54036814563946 0.20963185436054 15.999 > 3 21 O 0.29036814563946 0.04036814563946 0.70963185436054 15.999 > 3 22 O 0.79036814563946 0.04036814563946 0.70963185436054 15.999 > 3 23 O 0.29036814563946 0.54036814563946 0.70963185436054 15.999 > 3 24 O 0.79036814563946 0.54036814563946 0.70963185436054 15.999 > 3 25 O 0.45963185436054 0.45963185436054 0.45963185436054 15.999 > 4 26 O 0.95963185436054 0.45963185436054 0.45963185436054 15.999 > 4 27 O 0.45963185436054 0.95963185436054 0.45963185436054 15.999 > 4 28 O 0.95963185436054 0.95963185436054 0.45963185436054 15.999 > 4 29 O 0.45963185436054 0.45963185436054 0.95963185436054 15.999 > 4 30 O 0.95963185436054 0.45963185436054 0.95963185436054 15.999 > 4 31 O 0.45963185436054 0.95963185436054 0.95963185436054 15.999 > 4 32 O 0.95963185436054 0.95963185436054 0.95963185436054 15.999 > 4 33 O 0.04036814563946 0.04036814563946 0.04036814563946 15.999 > 5 34 O 0.54036814563946 0.04036814563946 0.04036814563946 15.999 > 5 35 O 0.04036814563946 0.54036814563946 0.04036814563946 15.999 > 5 36 O 0.54036814563946 0.54036814563946 0.04036814563946 15.999 > 5 37 O 0.04036814563946 0.04036814563946 0.54036814563946 15.999 > 5 38 O 0.54036814563946 0.04036814563946 0.54036814563946 15.999 > 5 39 O 0.04036814563946 0.54036814563946 0.54036814563946 15.999 > 5 40 O 0.54036814563946 0.54036814563946 0.54036814563946 15.999 > 5 41 O 0.20963185436054 0.45963185436054 0.29036814563946 15.999 > 6 42 O 0.70963185436054 0.45963185436054 0.29036814563946 15.999 > 6 43 O 0.20963185436054 0.95963185436054 0.29036814563946 15.999 > 6 44 O 0.70963185436054 0.95963185436054 0.29036814563946 15.999 > 6 45 O 0.20963185436054 0.45963185436054 0.79036814563946 15.999 > 6 46 O 0.70963185436054 0.45963185436054 0.79036814563946 15.999 > 6 47 O 0.20963185436054 0.95963185436054 0.79036814563946 15.999 > 6 48 O 0.70963185436054 0.95963185436054 0.79036814563946 15.999 > 6 49 O 0.29036814563946 0.20963185436054 0.45963185436054 15.999 > 7 50 O 0.79036814563946 0.20963185436054 0.45963185436054 15.999 > 7 51 O 0.29036814563946 0.70963185436054 0.45963185436054 15.999 > 7 52 O 0.79036814563946 0.70963185436054 0.45963185436054 15.999 > 7 53 O 0.29036814563946 0.20963185436054 0.95963185436054 15.999 > 7 54 O 0.79036814563946 0.20963185436054 0.95963185436054 15.999 > 7 55 O 0.29036814563946 0.70963185436054 0.95963185436054 15.999 > 7 56 O 0.79036814563946 0.70963185436054 0.95963185436054 15.999 > 7 57 O 0.45963185436054 0.29036814563946 0.20963185436054 15.999 > 8 58 O 0.95963185436054 0.29036814563946 0.20963185436054 15.999 > 8 59 O 0.45963185436054 0.79036814563946 0.20963185436054 15.999 > 8 60 O 0.95963185436054 0.79036814563946 0.20963185436054 15.999 > 8 61 O 0.45963185436054 0.29036814563946 0.70963185436054 15.999 > 8 62 O 0.95963185436054 0.29036814563946 0.70963185436054 15.999 > 8 63 O 0.45963185436054 0.79036814563946 0.70963185436054 15.999 > 8 64 O 0.95963185436054 0.79036814563946 0.70963185436054 15.999 > 8 *65 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 9 66 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 9 67 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 9 68 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 9 69 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 9 70 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 9 71 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 9 72 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 9 73 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 10 74 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 10 75 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 10 76 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 10 77 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 10 78 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 10 79 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 10 80 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 10 81 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 11 82 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 11 83 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 11 84 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 11 85 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 11 86 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 11 87 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 11 88 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 11 89 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 12 90 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 12 91 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 12 92 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 12 93 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 12 94 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 12 95 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 12 96 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5266640 0.0000000 0.0000000 0.0000000 4.5266640 0.0000000 0.0000000 0.0000000 4.5266640 -------------------------- Born effective charges -------------------------- 1 O -1.2035704 -0.1087432 0.1318481 -0.1318481 -1.2035704 -0.1087432 0.1087432 -0.1318481 -1.2035704 2 O -1.2035704 -0.1087432 -0.1318481 -0.1318481 -1.2035704 0.1087432 -0.1087432 0.1318481 -1.2035704 3 O -1.2035704 0.1087432 -0.1318481 0.1318481 -1.2035704 -0.1087432 -0.1087432 -0.1318481 -1.2035704 4 O -1.2035704 0.1087432 0.1318481 0.1318481 -1.2035704 0.1087432 0.1087432 0.1318481 -1.2035704 5 O -1.2035704 0.1087432 0.1318481 0.1318481 -1.2035704 0.1087432 0.1087432 0.1318481 -1.2035704 6 O -1.2035704 0.1087432 -0.1318481 0.1318481 -1.2035704 -0.1087432 -0.1087432 -0.1318481 -1.2035704 7 O -1.2035704 -0.1087432 -0.1318481 -0.1318481 -1.2035704 0.1087432 -0.1087432 0.1318481 -1.2035704 8 O -1.2035704 -0.1087432 0.1318481 -0.1318481 -1.2035704 -0.1087432 0.1087432 -0.1318481 -1.2035704 9 Cd 2.4071408 -0.0186694 -0.0465594 0.0465594 2.4071408 -0.0186694 0.0186694 0.0465594 2.4071408 10 Cd 2.4071408 -0.0186694 0.0465594 0.0465594 2.4071408 0.0186694 -0.0186694 -0.0465594 2.4071408 11 Cd 2.4071408 0.0186694 0.0465594 -0.0465594 2.4071408 -0.0186694 -0.0186694 0.0465594 2.4071408 12 Cd 2.4071408 0.0186694 -0.0465594 -0.0465594 2.4071408 0.0186694 0.0186694 -0.0465594 2.4071408 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.245 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.295 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 234 Number of blocks in projector: 234 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 148 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 86 Use standard eigh solver. Tree of FC basis block matrices: - (234, 228), data: False |-- (86, 84), data: True |-- (148, 144), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:06:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:06:54]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.315021460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.315021460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.315021460000000 Atomic positions (fractional): 1 O 0.08073629127893 0.41926370872107 0.58073629127893 15.999 2 O 0.41926370872107 0.58073629127893 0.08073629127893 15.999 3 O 0.58073629127893 0.08073629127893 0.41926370872107 15.999 4 O 0.91926370872107 0.91926370872107 0.91926370872107 15.999 5 O 0.08073629127893 0.08073629127893 0.08073629127893 15.999 6 O 0.41926370872107 0.91926370872107 0.58073629127893 15.999 7 O 0.58073629127893 0.41926370872107 0.91926370872107 15.999 8 O 0.91926370872107 0.58073629127893 0.41926370872107 15.999 9 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 11 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 12 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.630042919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.630042919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.630042919999999 Atomic positions (fractional): 1 O 0.04036814563946 0.20963185436054 0.29036814563946 15.999 > 1 2 O 0.54036814563946 0.20963185436054 0.29036814563946 15.999 > 1 3 O 0.04036814563946 0.70963185436054 0.29036814563946 15.999 > 1 4 O 0.54036814563946 0.70963185436054 0.29036814563946 15.999 > 1 5 O 0.04036814563946 0.20963185436054 0.79036814563946 15.999 > 1 6 O 0.54036814563946 0.20963185436054 0.79036814563946 15.999 > 1 7 O 0.04036814563946 0.70963185436054 0.79036814563946 15.999 > 1 8 O 0.54036814563946 0.70963185436054 0.79036814563946 15.999 > 1 9 O 0.20963185436054 0.29036814563946 0.04036814563946 15.999 > 9 10 O 0.70963185436054 0.29036814563946 0.04036814563946 15.999 > 9 11 O 0.20963185436054 0.79036814563946 0.04036814563946 15.999 > 9 12 O 0.70963185436054 0.79036814563946 0.04036814563946 15.999 > 9 13 O 0.20963185436054 0.29036814563946 0.54036814563946 15.999 > 9 14 O 0.70963185436054 0.29036814563946 0.54036814563946 15.999 > 9 15 O 0.20963185436054 0.79036814563946 0.54036814563946 15.999 > 9 16 O 0.70963185436054 0.79036814563946 0.54036814563946 15.999 > 9 17 O 0.29036814563946 0.04036814563946 0.20963185436054 15.999 > 17 18 O 0.79036814563946 0.04036814563946 0.20963185436054 15.999 > 17 19 O 0.29036814563946 0.54036814563946 0.20963185436054 15.999 > 17 20 O 0.79036814563946 0.54036814563946 0.20963185436054 15.999 > 17 21 O 0.29036814563946 0.04036814563946 0.70963185436054 15.999 > 17 22 O 0.79036814563946 0.04036814563946 0.70963185436054 15.999 > 17 23 O 0.29036814563946 0.54036814563946 0.70963185436054 15.999 > 17 24 O 0.79036814563946 0.54036814563946 0.70963185436054 15.999 > 17 25 O 0.45963185436054 0.45963185436054 0.45963185436054 15.999 > 25 26 O 0.95963185436054 0.45963185436054 0.45963185436054 15.999 > 25 27 O 0.45963185436054 0.95963185436054 0.45963185436054 15.999 > 25 28 O 0.95963185436054 0.95963185436054 0.45963185436054 15.999 > 25 29 O 0.45963185436054 0.45963185436054 0.95963185436054 15.999 > 25 30 O 0.95963185436054 0.45963185436054 0.95963185436054 15.999 > 25 31 O 0.45963185436054 0.95963185436054 0.95963185436054 15.999 > 25 32 O 0.95963185436054 0.95963185436054 0.95963185436054 15.999 > 25 33 O 0.04036814563946 0.04036814563946 0.04036814563946 15.999 > 33 34 O 0.54036814563946 0.04036814563946 0.04036814563946 15.999 > 33 35 O 0.04036814563946 0.54036814563946 0.04036814563946 15.999 > 33 36 O 0.54036814563946 0.54036814563946 0.04036814563946 15.999 > 33 37 O 0.04036814563946 0.04036814563946 0.54036814563946 15.999 > 33 38 O 0.54036814563946 0.04036814563946 0.54036814563946 15.999 > 33 39 O 0.04036814563946 0.54036814563946 0.54036814563946 15.999 > 33 40 O 0.54036814563946 0.54036814563946 0.54036814563946 15.999 > 33 41 O 0.20963185436054 0.45963185436054 0.29036814563946 15.999 > 41 42 O 0.70963185436054 0.45963185436054 0.29036814563946 15.999 > 41 43 O 0.20963185436054 0.95963185436054 0.29036814563946 15.999 > 41 44 O 0.70963185436054 0.95963185436054 0.29036814563946 15.999 > 41 45 O 0.20963185436054 0.45963185436054 0.79036814563946 15.999 > 41 46 O 0.70963185436054 0.45963185436054 0.79036814563946 15.999 > 41 47 O 0.20963185436054 0.95963185436054 0.79036814563946 15.999 > 41 48 O 0.70963185436054 0.95963185436054 0.79036814563946 15.999 > 41 49 O 0.29036814563946 0.20963185436054 0.45963185436054 15.999 > 49 50 O 0.79036814563946 0.20963185436054 0.45963185436054 15.999 > 49 51 O 0.29036814563946 0.70963185436054 0.45963185436054 15.999 > 49 52 O 0.79036814563946 0.70963185436054 0.45963185436054 15.999 > 49 53 O 0.29036814563946 0.20963185436054 0.95963185436054 15.999 > 49 54 O 0.79036814563946 0.20963185436054 0.95963185436054 15.999 > 49 55 O 0.29036814563946 0.70963185436054 0.95963185436054 15.999 > 49 56 O 0.79036814563946 0.70963185436054 0.95963185436054 15.999 > 49 57 O 0.45963185436054 0.29036814563946 0.20963185436054 15.999 > 57 58 O 0.95963185436054 0.29036814563946 0.20963185436054 15.999 > 57 59 O 0.45963185436054 0.79036814563946 0.20963185436054 15.999 > 57 60 O 0.95963185436054 0.79036814563946 0.20963185436054 15.999 > 57 61 O 0.45963185436054 0.29036814563946 0.70963185436054 15.999 > 57 62 O 0.95963185436054 0.29036814563946 0.70963185436054 15.999 > 57 63 O 0.45963185436054 0.79036814563946 0.70963185436054 15.999 > 57 64 O 0.95963185436054 0.79036814563946 0.70963185436054 15.999 > 57 65 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 73 74 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 73 75 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 73 76 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 73 77 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 73 78 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 73 79 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 73 80 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 73 81 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 81 82 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 81 83 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 81 84 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 81 85 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 81 86 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 81 87 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 81 88 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 81 89 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 89 90 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 89 91 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 89 92 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 89 93 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 89 94 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 89 95 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 89 96 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5266640 0.0000000 0.0000000 0.0000000 4.5266640 0.0000000 0.0000000 0.0000000 4.5266640 -------------------------- Born effective charges -------------------------- 1 O -1.2035704 -0.1087432 0.1318481 -0.1318481 -1.2035704 -0.1087432 0.1087432 -0.1318481 -1.2035704 2 O -1.2035704 -0.1087432 -0.1318481 -0.1318481 -1.2035704 0.1087432 -0.1087432 0.1318481 -1.2035704 3 O -1.2035704 0.1087432 -0.1318481 0.1318481 -1.2035704 -0.1087432 -0.1087432 -0.1318481 -1.2035704 4 O -1.2035704 0.1087432 0.1318481 0.1318481 -1.2035704 0.1087432 0.1087432 0.1318481 -1.2035704 5 O -1.2035704 0.1087432 0.1318481 0.1318481 -1.2035704 0.1087432 0.1087432 0.1318481 -1.2035704 6 O -1.2035704 0.1087432 -0.1318481 0.1318481 -1.2035704 -0.1087432 -0.1087432 -0.1318481 -1.2035704 7 O -1.2035704 -0.1087432 -0.1318481 -0.1318481 -1.2035704 0.1087432 -0.1087432 0.1318481 -1.2035704 8 O -1.2035704 -0.1087432 0.1318481 -0.1318481 -1.2035704 -0.1087432 0.1087432 -0.1318481 -1.2035704 9 Cd 2.4071408 -0.0186694 -0.0465594 0.0465594 2.4071408 -0.0186694 0.0186694 0.0465594 2.4071408 10 Cd 2.4071408 -0.0186694 0.0465594 0.0465594 2.4071408 0.0186694 -0.0186694 -0.0465594 2.4071408 11 Cd 2.4071408 0.0186694 0.0465594 -0.0465594 2.4071408 -0.0186694 -0.0186694 0.0465594 2.4071408 12 Cd 2.4071408 0.0186694 -0.0465594 -0.0465594 2.4071408 0.0186694 0.0186694 -0.0465594 2.4071408 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000006 (xxx) 0.00000006 (xxx) 0.00000006 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000016 (yx) 0.00000016 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:06:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:06:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.315021460000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.315021460000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.315021460000000 Atomic positions (fractional): 1 O 0.08073629127893 0.41926370872107 0.58073629127893 15.999 2 O 0.41926370872107 0.58073629127893 0.08073629127893 15.999 3 O 0.58073629127893 0.08073629127893 0.41926370872107 15.999 4 O 0.91926370872107 0.91926370872107 0.91926370872107 15.999 5 O 0.08073629127893 0.08073629127893 0.08073629127893 15.999 6 O 0.41926370872107 0.91926370872107 0.58073629127893 15.999 7 O 0.58073629127893 0.41926370872107 0.91926370872107 15.999 8 O 0.91926370872107 0.58073629127893 0.41926370872107 15.999 9 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 10 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 11 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 12 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.630042919999999 0.000000000000000 0.000000000000000 b 0.000000000000000 10.630042919999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.630042919999999 Atomic positions (fractional): 1 O 0.04036814563946 0.20963185436054 0.29036814563946 15.999 > 1 2 O 0.54036814563946 0.20963185436054 0.29036814563946 15.999 > 1 3 O 0.04036814563946 0.70963185436054 0.29036814563946 15.999 > 1 4 O 0.54036814563946 0.70963185436054 0.29036814563946 15.999 > 1 5 O 0.04036814563946 0.20963185436054 0.79036814563946 15.999 > 1 6 O 0.54036814563946 0.20963185436054 0.79036814563946 15.999 > 1 7 O 0.04036814563946 0.70963185436054 0.79036814563946 15.999 > 1 8 O 0.54036814563946 0.70963185436054 0.79036814563946 15.999 > 1 9 O 0.20963185436054 0.29036814563946 0.04036814563946 15.999 > 9 10 O 0.70963185436054 0.29036814563946 0.04036814563946 15.999 > 9 11 O 0.20963185436054 0.79036814563946 0.04036814563946 15.999 > 9 12 O 0.70963185436054 0.79036814563946 0.04036814563946 15.999 > 9 13 O 0.20963185436054 0.29036814563946 0.54036814563946 15.999 > 9 14 O 0.70963185436054 0.29036814563946 0.54036814563946 15.999 > 9 15 O 0.20963185436054 0.79036814563946 0.54036814563946 15.999 > 9 16 O 0.70963185436054 0.79036814563946 0.54036814563946 15.999 > 9 17 O 0.29036814563946 0.04036814563946 0.20963185436054 15.999 > 17 18 O 0.79036814563946 0.04036814563946 0.20963185436054 15.999 > 17 19 O 0.29036814563946 0.54036814563946 0.20963185436054 15.999 > 17 20 O 0.79036814563946 0.54036814563946 0.20963185436054 15.999 > 17 21 O 0.29036814563946 0.04036814563946 0.70963185436054 15.999 > 17 22 O 0.79036814563946 0.04036814563946 0.70963185436054 15.999 > 17 23 O 0.29036814563946 0.54036814563946 0.70963185436054 15.999 > 17 24 O 0.79036814563946 0.54036814563946 0.70963185436054 15.999 > 17 25 O 0.45963185436054 0.45963185436054 0.45963185436054 15.999 > 25 26 O 0.95963185436054 0.45963185436054 0.45963185436054 15.999 > 25 27 O 0.45963185436054 0.95963185436054 0.45963185436054 15.999 > 25 28 O 0.95963185436054 0.95963185436054 0.45963185436054 15.999 > 25 29 O 0.45963185436054 0.45963185436054 0.95963185436054 15.999 > 25 30 O 0.95963185436054 0.45963185436054 0.95963185436054 15.999 > 25 31 O 0.45963185436054 0.95963185436054 0.95963185436054 15.999 > 25 32 O 0.95963185436054 0.95963185436054 0.95963185436054 15.999 > 25 33 O 0.04036814563946 0.04036814563946 0.04036814563946 15.999 > 33 34 O 0.54036814563946 0.04036814563946 0.04036814563946 15.999 > 33 35 O 0.04036814563946 0.54036814563946 0.04036814563946 15.999 > 33 36 O 0.54036814563946 0.54036814563946 0.04036814563946 15.999 > 33 37 O 0.04036814563946 0.04036814563946 0.54036814563946 15.999 > 33 38 O 0.54036814563946 0.04036814563946 0.54036814563946 15.999 > 33 39 O 0.04036814563946 0.54036814563946 0.54036814563946 15.999 > 33 40 O 0.54036814563946 0.54036814563946 0.54036814563946 15.999 > 33 41 O 0.20963185436054 0.45963185436054 0.29036814563946 15.999 > 41 42 O 0.70963185436054 0.45963185436054 0.29036814563946 15.999 > 41 43 O 0.20963185436054 0.95963185436054 0.29036814563946 15.999 > 41 44 O 0.70963185436054 0.95963185436054 0.29036814563946 15.999 > 41 45 O 0.20963185436054 0.45963185436054 0.79036814563946 15.999 > 41 46 O 0.70963185436054 0.45963185436054 0.79036814563946 15.999 > 41 47 O 0.20963185436054 0.95963185436054 0.79036814563946 15.999 > 41 48 O 0.70963185436054 0.95963185436054 0.79036814563946 15.999 > 41 49 O 0.29036814563946 0.20963185436054 0.45963185436054 15.999 > 49 50 O 0.79036814563946 0.20963185436054 0.45963185436054 15.999 > 49 51 O 0.29036814563946 0.70963185436054 0.45963185436054 15.999 > 49 52 O 0.79036814563946 0.70963185436054 0.45963185436054 15.999 > 49 53 O 0.29036814563946 0.20963185436054 0.95963185436054 15.999 > 49 54 O 0.79036814563946 0.20963185436054 0.95963185436054 15.999 > 49 55 O 0.29036814563946 0.70963185436054 0.95963185436054 15.999 > 49 56 O 0.79036814563946 0.70963185436054 0.95963185436054 15.999 > 49 57 O 0.45963185436054 0.29036814563946 0.20963185436054 15.999 > 57 58 O 0.95963185436054 0.29036814563946 0.20963185436054 15.999 > 57 59 O 0.45963185436054 0.79036814563946 0.20963185436054 15.999 > 57 60 O 0.95963185436054 0.79036814563946 0.20963185436054 15.999 > 57 61 O 0.45963185436054 0.29036814563946 0.70963185436054 15.999 > 57 62 O 0.95963185436054 0.29036814563946 0.70963185436054 15.999 > 57 63 O 0.45963185436054 0.79036814563946 0.70963185436054 15.999 > 57 64 O 0.95963185436054 0.79036814563946 0.70963185436054 15.999 > 57 65 Cd 0.25000000000000 0.00000000000000 0.00000000000000 112.411 > 65 66 Cd 0.75000000000000 0.00000000000000 0.00000000000000 112.411 > 65 67 Cd 0.25000000000000 0.50000000000000 0.00000000000000 112.411 > 65 68 Cd 0.75000000000000 0.50000000000000 0.00000000000000 112.411 > 65 69 Cd 0.25000000000000 0.00000000000000 0.50000000000000 112.411 > 65 70 Cd 0.75000000000000 0.00000000000000 0.50000000000000 112.411 > 65 71 Cd 0.25000000000000 0.50000000000000 0.50000000000000 112.411 > 65 72 Cd 0.75000000000000 0.50000000000000 0.50000000000000 112.411 > 65 73 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 73 74 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 73 75 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 73 76 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 73 77 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 73 78 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 73 79 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 73 80 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 73 81 Cd 0.00000000000000 0.25000000000000 0.00000000000000 112.411 > 81 82 Cd 0.50000000000000 0.25000000000000 0.00000000000000 112.411 > 81 83 Cd 0.00000000000000 0.75000000000000 0.00000000000000 112.411 > 81 84 Cd 0.50000000000000 0.75000000000000 0.00000000000000 112.411 > 81 85 Cd 0.00000000000000 0.25000000000000 0.50000000000000 112.411 > 81 86 Cd 0.50000000000000 0.25000000000000 0.50000000000000 112.411 > 81 87 Cd 0.00000000000000 0.75000000000000 0.50000000000000 112.411 > 81 88 Cd 0.50000000000000 0.75000000000000 0.50000000000000 112.411 > 81 89 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 89 90 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 89 91 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 89 92 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 89 93 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 89 94 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 89 95 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 89 96 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5266640 0.0000000 0.0000000 0.0000000 4.5266640 0.0000000 0.0000000 0.0000000 4.5266640 -------------------------- Born effective charges -------------------------- 1 O -1.2035704 -0.1087432 0.1318481 -0.1318481 -1.2035704 -0.1087432 0.1087432 -0.1318481 -1.2035704 2 O -1.2035704 -0.1087432 -0.1318481 -0.1318481 -1.2035704 0.1087432 -0.1087432 0.1318481 -1.2035704 3 O -1.2035704 0.1087432 -0.1318481 0.1318481 -1.2035704 -0.1087432 -0.1087432 -0.1318481 -1.2035704 4 O -1.2035704 0.1087432 0.1318481 0.1318481 -1.2035704 0.1087432 0.1087432 0.1318481 -1.2035704 5 O -1.2035704 0.1087432 0.1318481 0.1318481 -1.2035704 0.1087432 0.1087432 0.1318481 -1.2035704 6 O -1.2035704 0.1087432 -0.1318481 0.1318481 -1.2035704 -0.1087432 -0.1087432 -0.1318481 -1.2035704 7 O -1.2035704 -0.1087432 -0.1318481 -0.1318481 -1.2035704 0.1087432 -0.1087432 0.1318481 -1.2035704 8 O -1.2035704 -0.1087432 0.1318481 -0.1318481 -1.2035704 -0.1087432 0.1087432 -0.1318481 -1.2035704 9 Cd 2.4071408 -0.0186694 -0.0465594 0.0465594 2.4071408 -0.0186694 0.0186694 0.0465594 2.4071408 10 Cd 2.4071408 -0.0186694 0.0465594 0.0465594 2.4071408 0.0186694 -0.0186694 -0.0465594 2.4071408 11 Cd 2.4071408 0.0186694 0.0465594 -0.0465594 2.4071408 -0.0186694 -0.0186694 0.0465594 2.4071408 12 Cd 2.4071408 0.0186694 -0.0465594 -0.0465594 2.4071408 0.0186694 0.0186694 -0.0465594 2.4071408 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000006 (xxx) 0.00000006 (xxx) 0.00000006 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 305, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.364 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.787 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.768 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 9.169 ( 0.000 0.000 0.000) 0.000 9.169 ( 0.000 0.000 0.000) 0.000 9.169 ( 0.000 0.000 0.000) 0.000 9.720 ( 0.000 0.000 0.000) 0.000 9.720 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.643 ( 0.000 0.000 0.000) 0.000 10.643 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 10.707 ( 0.000 0.000 0.000) 0.000 11.953 ( 0.000 0.000 0.000) 0.000 11.953 ( 0.000 0.000 0.000) 0.000 11.953 ( 0.000 0.000 0.000) 0.000 25.792 ( 0.000 0.000 0.000) 0.000 25.792 ( 0.000 0.000 0.000) 0.000 25.792 ( 0.000 0.000 0.000) 0.000 25.913 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( 22.294 0.000 0.000) 22.294 0.480 ( 22.485 0.000 0.000) 22.485 1.115 ( 52.322 0.000 0.000) 52.322 2.361 ( -0.812 0.000 0.000) 0.812 2.413 ( -2.870 0.000 0.000) 2.870 2.466 ( 9.325 0.000 0.000) 9.325 2.476 ( 6.892 0.000 0.000) 6.892 2.538 ( 12.333 0.000 0.000) 12.333 2.830 ( 4.445 0.000 0.000) 4.445 3.972 ( -2.036 0.000 0.000) 2.036 4.012 ( -3.226 0.000 0.000) 3.226 4.044 ( 4.510 0.000 0.000) 4.510 6.759 ( -0.994 0.000 0.000) 0.994 6.792 ( 2.236 0.000 0.000) 2.236 6.896 ( -1.336 0.000 0.000) 1.336 7.813 ( -3.794 0.000 0.000) 3.794 9.001 ( -13.880 0.000 0.000) 13.880 9.199 ( 2.830 0.000 0.000) 2.830 9.524 ( -15.209 0.000 0.000) 15.209 9.718 ( -0.076 0.000 0.000) 0.076 10.234 ( 1.217 0.000 0.000) 1.217 10.254 ( 1.463 0.000 0.000) 1.463 10.254 ( -11.061 0.000 0.000) 11.061 10.366 ( 10.820 0.000 0.000) 10.820 10.587 ( -5.119 0.000 0.000) 5.119 10.649 ( -5.142 0.000 0.000) 5.142 10.717 ( 4.313 0.000 0.000) 4.313 10.762 ( 5.365 0.000 0.000) 5.365 11.693 ( 4.410 0.000 0.000) 4.410 11.946 ( -0.698 0.000 0.000) 0.698 11.960 ( 0.589 0.000 0.000) 0.589 11.963 ( 0.937 0.000 0.000) 0.937 25.792 ( -0.055 0.000 0.000) 0.055 25.792 ( -0.045 0.000 0.000) 0.045 25.793 ( 0.048 0.000 0.000) 0.048 25.906 ( -0.649 0.000 0.000) 0.649 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 20.546 0.000 0.000) 20.546 0.932 ( 20.595 0.000 0.000) 20.595 2.163 ( 46.483 0.000 0.000) 46.483 2.306 ( -4.671 0.000 0.000) 4.671 2.325 ( -4.676 0.000 0.000) 4.676 2.676 ( 11.811 0.000 0.000) 11.811 2.722 ( 14.191 0.000 0.000) 14.191 2.867 ( 17.558 0.000 0.000) 17.558 2.985 ( 10.392 0.000 0.000) 10.392 3.910 ( -3.919 0.000 0.000) 3.919 3.911 ( -6.386 0.000 0.000) 6.386 4.159 ( 5.684 0.000 0.000) 5.684 6.718 ( -3.195 0.000 0.000) 3.195 6.846 ( -3.611 0.000 0.000) 3.611 6.860 ( 4.258 0.000 0.000) 4.258 7.697 ( -7.193 0.000 0.000) 7.193 8.689 ( -14.082 0.000 0.000) 14.082 9.172 ( -17.471 0.000 0.000) 17.471 9.284 ( 5.184 0.000 0.000) 5.184 9.724 ( 0.843 0.000 0.000) 0.843 10.005 ( -12.021 0.000 0.000) 12.021 10.229 ( -3.727 0.000 0.000) 3.727 10.234 ( -2.628 0.000 0.000) 2.628 10.444 ( -8.160 0.000 0.000) 8.160 10.540 ( -3.291 0.000 0.000) 3.291 10.600 ( 11.031 0.000 0.000) 11.031 10.779 ( 1.432 0.000 0.000) 1.432 10.910 ( 7.686 0.000 0.000) 7.686 11.804 ( 5.703 0.000 0.000) 5.703 11.927 ( -1.006 0.000 0.000) 1.006 11.971 ( 0.240 0.000 0.000) 0.240 11.988 ( 1.328 0.000 0.000) 1.328 25.790 ( -0.082 0.000 0.000) 0.082 25.790 ( -0.073 0.000 0.000) 0.073 25.795 ( 0.190 0.000 0.000) 0.190 25.887 ( -1.113 0.000 0.000) 1.113 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 17.982 0.000 0.000) 17.982 1.335 ( 17.896 0.000 0.000) 17.896 2.167 ( -8.493 0.000 0.000) 8.493 2.169 ( -8.750 0.000 0.000) 8.750 2.951 ( 14.008 0.000 0.000) 14.008 3.018 ( 13.367 0.000 0.000) 13.367 3.077 ( 38.723 0.000 0.000) 38.723 3.205 ( 13.205 0.000 0.000) 13.205 3.245 ( 13.701 0.000 0.000) 13.701 3.747 ( -9.303 0.000 0.000) 9.303 3.812 ( -5.316 0.000 0.000) 5.316 4.239 ( 0.825 0.000 0.000) 0.825 6.630 ( -4.641 0.000 0.000) 4.641 6.743 ( -6.082 0.000 0.000) 6.082 6.969 ( 6.192 0.000 0.000) 6.192 7.520 ( -9.505 0.000 0.000) 9.505 8.469 ( -6.244 0.000 0.000) 6.244 8.826 ( -14.949 0.000 0.000) 14.949 9.407 ( 6.190 0.000 0.000) 6.190 9.762 ( 2.891 0.000 0.000) 2.891 9.776 ( -9.347 0.000 0.000) 9.347 10.113 ( -7.124 0.000 0.000) 7.124 10.117 ( -6.478 0.000 0.000) 6.478 10.261 ( -8.987 0.000 0.000) 8.987 10.551 ( 3.368 0.000 0.000) 3.368 10.778 ( -1.404 0.000 0.000) 1.404 10.816 ( 9.421 0.000 0.000) 9.421 11.041 ( 4.175 0.000 0.000) 4.175 11.910 ( -0.401 0.000 0.000) 0.401 11.914 ( 4.560 0.000 0.000) 4.560 11.966 ( -0.764 0.000 0.000) 0.764 12.013 ( 0.872 0.000 0.000) 0.872 25.788 ( -0.067 0.000 0.000) 0.067 25.789 ( -0.071 0.000 0.000) 0.071 25.801 ( 0.465 0.000 0.000) 0.465 25.862 ( -1.280 0.000 0.000) 1.280 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 14.980 0.000 0.000) 14.980 1.677 ( 14.842 0.000 0.000) 14.842 1.953 ( -11.850 0.000 0.000) 11.850 1.955 ( -11.733 0.000 0.000) 11.733 3.245 ( 13.809 0.000 0.000) 13.809 3.258 ( 9.028 0.000 0.000) 9.028 3.358 ( 0.680 0.000 0.000) 0.680 3.514 ( -11.362 0.000 0.000) 11.362 3.515 ( 11.050 0.000 0.000) 11.050 3.691 ( -6.392 0.000 0.000) 6.392 3.767 ( 25.109 0.000 0.000) 25.109 4.145 ( -10.784 0.000 0.000) 10.784 6.564 ( -0.679 0.000 0.000) 0.679 6.616 ( -5.164 0.000 0.000) 5.164 7.121 ( 8.315 0.000 0.000) 8.315 7.313 ( -9.869 0.000 0.000) 9.869 8.434 ( 2.660 0.000 0.000) 2.660 8.566 ( -9.653 0.000 0.000) 9.653 9.526 ( 4.871 0.000 0.000) 4.871 9.624 ( -5.384 0.000 0.000) 5.384 9.847 ( 5.262 0.000 0.000) 5.262 9.975 ( -6.759 0.000 0.000) 6.759 10.018 ( -0.720 0.000 0.000) 0.720 10.089 ( -6.752 0.000 0.000) 6.752 10.639 ( 4.516 0.000 0.000) 4.516 10.726 ( -3.498 0.000 0.000) 3.498 10.984 ( 6.383 0.000 0.000) 6.383 11.069 ( -1.528 0.000 0.000) 1.528 11.915 ( 0.886 0.000 0.000) 0.886 11.941 ( -1.417 0.000 0.000) 1.417 11.989 ( 2.478 0.000 0.000) 2.478 12.019 ( -0.475 0.000 0.000) 0.475 25.787 ( -0.019 0.000 0.000) 0.019 25.788 ( -0.035 0.000 0.000) 0.035 25.815 ( 0.827 0.000 0.000) 0.827 25.836 ( -1.149 0.000 0.000) 1.149 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 15.619 15.958 0.000) 22.330 0.768 ( 18.096 17.961 0.000) 25.496 1.517 ( 34.804 34.766 0.000) 49.193 2.372 ( 0.791 -0.877 0.000) 1.181 2.422 ( 0.846 4.215 0.000) 4.300 2.463 ( -1.860 4.957 0.000) 5.295 2.523 ( 10.740 -1.452 0.000) 10.838 2.689 ( 7.066 11.365 0.000) 13.383 2.900 ( 8.852 8.188 0.000) 12.058 3.954 ( -3.311 -1.472 0.000) 3.623 4.028 ( 4.953 -1.488 0.000) 5.171 4.060 ( -1.063 3.567 0.000) 3.722 6.684 ( -5.136 -2.434 0.000) 5.684 6.780 ( 1.862 -1.299 0.000) 2.270 6.885 ( -1.044 -1.099 0.000) 1.516 7.727 ( -6.293 -5.654 0.000) 8.460 9.011 ( 0.339 -14.607 0.000) 14.611 9.016 ( -13.989 2.160 0.000) 14.155 9.473 ( -5.689 -11.085 0.000) 12.460 9.634 ( -4.799 -0.678 0.000) 4.846 10.058 ( -5.257 -5.096 0.000) 7.321 10.308 ( 2.925 -4.038 0.000) 4.986 10.386 ( 1.873 11.022 0.000) 11.180 10.401 ( -7.923 -2.158 0.000) 8.212 10.643 ( 7.790 -7.258 0.000) 10.647 10.693 ( 6.526 -1.395 0.000) 6.673 10.756 ( 0.351 8.420 0.000) 8.428 10.832 ( 2.917 10.260 0.000) 10.667 11.628 ( -0.126 -0.680 0.000) 0.692 11.946 ( 0.241 -0.887 0.000) 0.920 11.961 ( -0.484 1.099 0.000) 1.201 11.974 ( 1.000 0.491 0.000) 1.114 25.789 ( -0.098 -0.130 0.000) 0.163 25.793 ( 0.016 0.108 0.000) 0.109 25.794 ( 0.133 0.072 0.000) 0.151 25.900 ( -0.596 -0.595 0.000) 0.842 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 18.100 10.232 0.000) 20.792 1.136 ( 17.234 16.141 0.000) 23.612 2.319 ( 24.143 11.411 0.000) 26.704 2.370 ( -2.622 4.194 0.000) 4.946 2.419 ( 12.081 11.968 0.000) 17.006 2.511 ( 8.233 -4.248 0.000) 9.264 2.819 ( 7.275 1.114 0.000) 7.360 2.821 ( 15.948 -3.868 0.000) 16.410 3.189 ( 16.504 17.074 0.000) 23.746 3.868 ( -5.350 -2.386 0.000) 5.858 4.007 ( -3.409 6.645 0.000) 7.468 4.154 ( 6.253 -0.365 0.000) 6.264 6.614 ( -2.430 -7.767 0.000) 8.139 6.811 ( -1.213 -2.654 0.000) 2.918 6.869 ( 1.497 -0.147 0.000) 1.504 7.568 ( -8.748 -9.478 0.000) 12.898 8.706 ( -14.160 2.274 0.000) 14.342 8.952 ( -7.878 -14.278 0.000) 16.307 9.356 ( -1.748 -1.288 0.000) 2.172 9.578 ( -1.315 -8.021 0.000) 8.128 9.917 ( -8.436 -4.707 0.000) 9.660 10.220 ( -8.936 -3.534 0.000) 9.609 10.301 ( -3.591 -5.861 0.000) 6.874 10.443 ( 3.522 8.649 0.000) 9.338 10.623 ( -5.248 0.463 0.000) 5.269 10.797 ( -2.853 11.334 0.000) 11.687 10.818 ( 5.649 11.344 0.000) 12.673 10.927 ( 10.234 2.390 0.000) 10.509 11.722 ( 6.704 -6.049 0.000) 9.030 11.946 ( -0.718 1.260 0.000) 1.450 11.955 ( 0.441 -1.181 0.000) 1.260 11.994 ( 0.791 0.160 0.000) 0.807 25.788 ( -0.017 -0.123 0.000) 0.124 25.793 ( -0.049 0.205 0.000) 0.211 25.797 ( 0.185 0.166 0.000) 0.249 25.882 ( -1.026 -0.454 0.000) 1.122 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 16.573 7.232 0.000) 18.082 1.481 ( 15.506 12.607 0.000) 19.985 2.237 ( -8.073 6.136 0.000) 10.140 2.261 ( -7.314 7.946 0.000) 10.800 2.745 ( 13.184 -10.220 0.000) 16.681 3.008 ( 10.359 -2.387 0.000) 10.630 3.091 ( 12.757 -6.753 0.000) 14.434 3.197 ( 32.302 9.032 0.000) 33.541 3.530 ( 15.233 19.160 0.000) 24.477 3.719 ( -8.868 -2.539 0.000) 9.225 3.947 ( -1.737 10.820 0.000) 10.958 4.248 ( 1.638 1.013 0.000) 1.926 6.560 ( -2.734 -6.291 0.000) 6.860 6.722 ( -6.039 -2.045 0.000) 6.376 6.949 ( 5.064 -2.134 0.000) 5.495 7.379 ( -8.758 -11.525 0.000) 14.475 8.468 ( -8.007 1.072 0.000) 8.078 8.714 ( -12.580 -9.175 0.000) 15.570 9.417 ( 5.762 -0.722 0.000) 5.807 9.562 ( -0.072 -12.288 0.000) 12.289 9.731 ( -8.553 -3.354 0.000) 9.187 10.026 ( -9.640 -5.493 0.000) 11.095 10.213 ( -3.296 -0.469 0.000) 3.329 10.466 ( -8.541 6.813 0.000) 10.925 10.526 ( 4.262 5.796 0.000) 7.194 10.748 ( -2.218 3.942 0.000) 4.524 10.961 ( 7.179 9.807 0.000) 12.154 11.097 ( 5.618 4.298 0.000) 7.073 11.843 ( 4.069 -4.335 0.000) 5.946 11.944 ( 0.985 0.942 0.000) 1.363 11.955 ( -0.633 -1.031 0.000) 1.210 12.008 ( 0.498 -0.573 0.000) 0.759 25.788 ( 0.040 0.001 0.000) 0.040 25.792 ( -0.066 0.246 0.000) 0.255 25.803 ( 0.402 0.147 0.000) 0.428 25.859 ( -1.187 -0.275 0.000) 1.218 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 12.568 4.996 0.000) 13.525 1.765 ( 10.332 8.141 0.000) 13.154 2.051 ( -8.352 8.522 0.000) 11.932 2.083 ( -8.947 10.469 0.000) 13.772 3.015 ( 11.457 -12.363 0.000) 16.855 3.173 ( -2.693 -11.647 0.000) 11.954 3.239 ( 11.695 -2.832 0.000) 12.033 3.489 ( -11.450 -2.799 0.000) 11.787 3.792 ( 9.045 17.739 0.000) 19.912 3.806 ( 19.044 6.251 0.000) 20.044 3.935 ( 1.989 15.088 0.000) 15.218 4.178 ( -9.162 3.402 0.000) 9.773 6.526 ( 0.364 -3.606 0.000) 3.625 6.591 ( -5.523 -2.343 0.000) 5.999 7.069 ( 6.306 -5.179 0.000) 8.160 7.211 ( -7.355 -9.407 0.000) 11.941 8.389 ( 0.593 -2.522 0.000) 2.591 8.486 ( -8.376 -6.059 0.000) 10.338 9.514 ( 2.487 -1.696 0.000) 3.010 9.585 ( -5.118 -3.434 0.000) 6.164 9.629 ( 7.551 -11.596 0.000) 13.837 9.820 ( -9.865 -7.455 0.000) 12.365 10.200 ( 2.269 4.399 0.000) 4.950 10.300 ( -6.815 6.772 0.000) 9.607 10.615 ( 4.083 3.693 0.000) 5.505 10.692 ( -3.228 2.592 0.000) 4.140 11.093 ( 5.024 7.974 0.000) 9.425 11.153 ( -0.287 6.219 0.000) 6.226 11.894 ( 1.681 -1.969 0.000) 2.589 11.929 ( -1.631 -1.167 0.000) 2.006 11.984 ( 2.004 -0.498 0.000) 2.066 12.010 ( -0.451 -0.863 0.000) 0.974 25.789 ( 0.048 0.155 0.000) 0.163 25.790 ( -0.059 0.236 0.000) 0.243 25.815 ( 0.757 0.035 0.000) 0.758 25.835 ( -1.069 -0.105 0.000) 1.074 ======================= Grid point 19 (10/45) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 10.143 18.481 0.000) 21.081 1.137 ( 16.530 17.420 0.000) 24.014 2.343 ( 16.244 38.416 0.000) 41.709 2.345 ( 3.004 -3.128 0.000) 4.336 2.428 ( 9.203 -3.343 0.000) 9.791 2.557 ( -5.774 8.894 0.000) 10.604 2.668 ( -0.016 12.327 0.000) 12.327 2.918 ( -3.435 11.039 0.000) 11.561 3.184 ( 18.193 16.920 0.000) 24.845 3.878 ( -3.053 -5.829 0.000) 6.581 3.988 ( 6.801 -2.109 0.000) 7.121 4.165 ( 0.248 5.624 0.000) 5.630 6.699 ( -11.929 3.302 0.000) 12.377 6.729 ( 0.945 -3.659 0.000) 3.779 6.842 ( -0.387 -3.286 0.000) 3.309 7.591 ( -8.847 -7.646 0.000) 11.693 8.694 ( 0.120 -13.949 0.000) 13.950 9.093 ( -14.058 5.007 0.000) 14.923 9.154 ( -1.441 -16.752 0.000) 16.814 9.659 ( -5.354 1.780 0.000) 5.642 9.952 ( -4.427 -5.674 0.000) 7.197 10.203 ( -2.533 -5.742 0.000) 6.276 10.292 ( -8.950 -7.971 0.000) 11.985 10.417 ( 7.234 -11.897 0.000) 13.924 10.630 ( 2.659 11.460 0.000) 11.764 10.675 ( 10.854 0.245 0.000) 10.857 10.941 ( 2.965 8.310 0.000) 8.823 10.946 ( 12.993 1.392 0.000) 13.068 11.709 ( -7.057 6.615 0.000) 9.673 11.925 ( -0.035 -1.045 0.000) 1.045 11.980 ( 0.629 -0.091 0.000) 0.635 11.986 ( -0.456 1.203 0.000) 1.287 25.787 ( -0.100 -0.069 0.000) 0.122 25.795 ( 0.239 -0.023 0.000) 0.240 25.796 ( 0.107 0.206 0.000) 0.232 25.882 ( -0.452 -1.022 0.000) 1.118 ======================= Grid point 20 (11/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 14.387 15.055 0.000) 20.824 1.489 ( 15.957 16.412 0.000) 22.891 2.397 ( 2.405 0.541 0.000) 2.465 2.512 ( -2.273 7.321 0.000) 7.666 2.549 ( 3.083 3.336 0.000) 4.542 2.711 ( 12.715 -0.698 0.000) 12.735 2.852 ( -1.063 3.597 0.000) 3.751 2.905 ( 26.542 26.416 0.000) 37.448 3.578 ( 18.581 18.671 0.000) 26.341 3.787 ( -5.665 -5.550 0.000) 7.931 4.156 ( 8.330 0.976 0.000) 8.387 4.165 ( 0.136 7.699 0.000) 7.700 6.489 ( -7.017 -2.952 0.000) 7.613 6.735 ( -1.382 -4.682 0.000) 4.882 6.838 ( 0.516 -3.103 0.000) 3.146 7.365 ( -12.103 -9.913 0.000) 15.644 8.660 ( -4.243 -12.321 0.000) 13.031 8.793 ( -13.743 5.917 0.000) 14.963 9.138 ( 0.867 -15.078 0.000) 15.102 9.546 ( -4.562 1.893 0.000) 4.939 9.824 ( -7.667 -4.636 0.000) 8.960 10.101 ( -9.425 -7.352 0.000) 11.953 10.132 ( -3.680 -8.089 0.000) 8.886 10.443 ( -2.510 -12.192 0.000) 12.448 10.698 ( 3.572 12.566 0.000) 13.064 10.932 ( 10.763 2.258 0.000) 10.997 11.031 ( 5.469 8.703 0.000) 10.279 11.151 ( 3.818 11.119 0.000) 11.757 11.630 ( 1.943 -0.865 0.000) 2.126 11.927 ( 0.180 -1.386 0.000) 1.398 11.969 ( -0.977 0.847 0.000) 1.293 11.989 ( 0.151 -0.697 0.000) 0.713 25.786 ( 0.060 0.001 0.000) 0.060 25.798 ( 0.045 0.289 0.000) 0.293 25.800 ( 0.258 0.063 0.000) 0.265 25.869 ( -0.792 -0.783 0.000) 1.114 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.617 ( 14.285 12.589 0.000) 19.040 1.790 ( 12.727 15.487 0.000) 20.046 2.403 ( -6.982 9.224 0.000) 11.568 2.425 ( -2.077 5.655 0.000) 6.024 2.628 ( 6.424 -0.120 0.000) 6.425 2.926 ( 6.490 -7.570 0.000) 9.971 2.933 ( 8.286 -4.527 0.000) 9.442 3.490 ( 23.534 15.929 0.000) 28.417 3.646 ( -5.033 -2.848 0.000) 5.783 3.930 ( 14.334 17.980 0.000) 22.995 4.192 ( 2.723 11.482 0.000) 11.800 4.297 ( 4.350 4.226 0.000) 6.065 6.406 ( -1.387 -7.099 0.000) 7.233 6.655 ( -5.885 -4.385 0.000) 7.339 6.866 ( 1.711 -6.069 0.000) 6.305 7.118 ( -10.533 -12.592 0.000) 16.417 8.522 ( -7.834 -7.632 0.000) 10.937 8.541 ( -9.974 5.926 0.000) 11.602 9.208 ( 5.422 -14.752 0.000) 15.717 9.488 ( -0.763 1.268 0.000) 1.479 9.647 ( -8.739 -5.044 0.000) 10.090 9.897 ( -9.977 -6.487 0.000) 11.900 10.080 ( -0.758 -8.665 0.000) 8.699 10.352 ( -5.779 -11.180 0.000) 12.585 10.774 ( 3.706 13.825 0.000) 14.313 11.020 ( -2.629 13.440 0.000) 13.694 11.154 ( 5.890 8.189 0.000) 10.087 11.215 ( 5.014 7.956 0.000) 9.404 11.741 ( 5.976 -4.978 0.000) 7.778 11.925 ( -0.698 -1.765 0.000) 1.898 11.954 ( -0.209 -0.023 0.000) 0.210 11.987 ( -0.220 -1.445 0.000) 1.461 25.789 ( 0.198 0.117 0.000) 0.230 25.798 ( -0.033 0.361 0.000) 0.363 25.806 ( 0.350 0.102 0.000) 0.365 25.851 ( -0.938 -0.480 0.000) 1.053 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 11.219 11.223 0.000) 15.868 1.994 ( 4.552 12.959 0.000) 13.735 2.261 ( -4.234 10.489 0.000) 11.312 2.319 ( -6.483 10.679 0.000) 12.492 2.812 ( 9.301 -6.747 0.000) 11.491 2.956 ( -3.416 -8.759 0.000) 9.402 3.149 ( 11.634 -5.825 0.000) 13.011 3.399 ( -11.733 -5.788 0.000) 13.083 3.995 ( 16.747 11.928 0.000) 20.560 4.138 ( 3.918 14.088 0.000) 14.623 4.259 ( 2.699 14.805 0.000) 15.049 4.313 ( -2.640 10.119 0.000) 10.458 6.419 ( 2.659 -6.239 0.000) 6.782 6.517 ( -6.385 -4.672 0.000) 7.912 6.899 ( 1.565 -10.845 0.000) 10.957 6.956 ( -4.765 -13.844 0.000) 14.641 8.390 ( -3.660 -1.850 0.000) 4.101 8.392 ( -3.871 3.309 0.000) 5.092 9.336 ( 6.315 -12.713 0.000) 14.195 9.476 ( -7.399 -7.520 0.000) 10.550 9.531 ( 5.229 -0.302 0.000) 5.238 9.691 ( -9.338 -4.415 0.000) 10.329 10.112 ( 3.718 -8.842 0.000) 9.591 10.221 ( -6.254 -9.736 0.000) 11.572 10.853 ( 3.824 14.851 0.000) 15.335 10.936 ( -4.234 15.683 0.000) 16.244 11.259 ( 3.668 7.400 0.000) 8.259 11.289 ( 1.139 6.596 0.000) 6.694 11.836 ( 3.300 -3.418 0.000) 4.751 11.893 ( -2.226 -2.265 0.000) 3.176 11.965 ( 0.972 -1.410 0.000) 1.712 11.981 ( -0.453 -1.908 0.000) 1.961 25.794 ( 0.189 0.264 0.000) 0.325 25.797 ( -0.105 0.360 0.000) 0.375 25.816 ( 0.603 0.009 0.000) 0.603 25.831 ( -0.860 -0.199 0.000) 0.883 ======================= Grid point 28 (14/45) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 7.845 17.085 0.000) 18.800 1.490 ( 13.635 16.121 0.000) 21.114 2.227 ( 5.437 -7.907 0.000) 9.596 2.273 ( 9.158 -8.543 0.000) 12.524 2.782 ( -11.554 11.886 0.000) 16.577 2.917 ( -2.623 14.818 0.000) 15.048 3.123 ( -8.531 7.019 0.000) 11.047 3.193 ( 10.556 34.904 0.000) 36.465 3.533 ( 19.306 15.409 0.000) 24.702 3.718 ( -2.716 -9.273 0.000) 9.662 3.952 ( 11.152 -1.062 0.000) 11.202 4.249 ( 1.045 1.281 0.000) 1.653 6.634 ( 0.199 -4.896 0.000) 4.901 6.743 ( -0.045 -6.000 0.000) 6.000 6.805 ( -13.744 6.586 0.000) 15.241 7.404 ( -10.057 -10.022 0.000) 14.198 8.478 ( 0.632 -6.108 0.000) 6.141 8.822 ( -0.276 -14.401 0.000) 14.404 9.219 ( -12.880 7.053 0.000) 14.684 9.709 ( -4.595 3.181 0.000) 5.589 9.813 ( -1.561 -8.092 0.000) 8.241 10.070 ( -4.157 -6.860 0.000) 8.021 10.083 ( -4.874 -9.437 0.000) 10.622 10.211 ( -0.652 -8.179 0.000) 8.205 10.710 ( 12.396 2.971 0.000) 12.747 10.852 ( 3.230 9.551 0.000) 10.082 10.933 ( 13.167 -2.103 0.000) 13.334 11.076 ( 3.277 4.222 0.000) 5.344 11.848 ( -5.677 6.033 0.000) 8.284 11.908 ( -0.200 -0.448 0.000) 0.490 11.968 ( 0.103 -1.032 0.000) 1.037 12.005 ( -0.914 0.459 0.000) 1.023 25.786 ( -0.020 0.026 0.000) 0.033 25.793 ( 0.276 -0.109 0.000) 0.297 25.803 ( 0.121 0.448 0.000) 0.464 25.859 ( -0.261 -1.178 0.000) 1.206 ======================= Grid point 29 (15/45) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( 12.202 15.544 0.000) 19.761 1.808 ( 15.220 14.131 0.000) 20.769 2.371 ( 7.385 -4.840 0.000) 8.829 2.489 ( 9.393 -7.070 0.000) 11.757 2.628 ( -2.543 6.200 0.000) 6.702 2.853 ( -3.039 12.615 0.000) 12.976 2.943 ( -7.832 3.021 0.000) 8.394 3.502 ( 17.485 26.915 0.000) 32.096 3.635 ( -4.380 -8.219 0.000) 9.313 3.931 ( 17.934 14.467 0.000) 23.042 4.205 ( 12.077 3.535 0.000) 12.584 4.290 ( 3.182 3.318 0.000) 4.597 6.504 ( -12.932 4.174 0.000) 13.589 6.623 ( -1.665 -5.382 0.000) 5.634 6.735 ( -0.893 -6.470 0.000) 6.531 7.142 ( -14.155 -11.602 0.000) 18.302 8.477 ( -1.104 -4.668 0.000) 4.797 8.831 ( 1.782 -13.404 0.000) 13.522 8.951 ( -12.426 9.142 0.000) 15.426 9.601 ( -4.909 3.321 0.000) 5.927 9.695 ( -8.468 -8.771 0.000) 12.192 9.948 ( -7.154 -5.642 0.000) 9.111 9.969 ( -4.772 -7.589 0.000) 8.965 10.190 ( -2.449 -11.011 0.000) 11.280 10.938 ( 4.765 10.197 0.000) 11.255 10.989 ( 12.727 3.312 0.000) 13.151 11.170 ( 5.415 4.299 0.000) 6.914 11.232 ( 13.275 -1.631 0.000) 13.375 11.715 ( -5.899 7.208 0.000) 9.314 11.902 ( -0.373 -0.843 0.000) 0.922 11.965 ( -0.510 -1.580 0.000) 1.660 11.975 ( -1.784 -0.440 0.000) 1.838 25.788 ( 0.166 0.142 0.000) 0.218 25.800 ( 0.320 -0.090 0.000) 0.333 25.805 ( 0.096 0.434 0.000) 0.444 25.851 ( -0.481 -0.911 0.000) 1.030 ======================= Grid point 30 (16/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( 12.895 14.385 0.000) 19.319 2.091 ( 11.494 12.869 0.000) 17.255 2.491 ( 3.650 1.553 0.000) 3.967 2.570 ( -2.518 3.526 0.000) 4.333 2.667 ( 3.490 0.799 0.000) 3.580 2.828 ( 0.683 1.138 0.000) 1.327 2.841 ( 0.586 -3.437 0.000) 3.487 3.469 ( -9.098 -8.623 0.000) 12.535 3.937 ( 20.087 19.876 0.000) 28.259 4.252 ( 12.005 12.701 0.000) 17.477 4.391 ( 6.353 6.840 0.000) 9.335 4.429 ( 8.799 7.509 0.000) 11.567 6.313 ( -4.939 -1.050 0.000) 5.050 6.548 ( -5.565 -5.253 0.000) 7.653 6.700 ( -2.486 -9.149 0.000) 9.481 6.854 ( -12.349 -12.901 0.000) 17.859 8.435 ( -2.150 -0.352 0.000) 2.178 8.709 ( -10.541 9.952 0.000) 14.497 8.911 ( 5.763 -13.196 0.000) 14.399 9.491 ( -10.595 -10.348 0.000) 14.810 9.530 ( -1.462 2.829 0.000) 3.185 9.793 ( -7.448 -2.492 0.000) 7.854 9.900 ( -1.392 -8.313 0.000) 8.428 10.110 ( -4.812 -11.004 0.000) 12.010 11.042 ( 5.002 11.323 0.000) 12.379 11.198 ( 6.311 5.607 0.000) 8.442 11.290 ( 5.682 4.457 0.000) 7.221 11.406 ( 2.534 6.277 0.000) 6.769 11.670 ( 2.756 -0.038 0.000) 2.756 11.887 ( -1.305 -1.614 0.000) 2.076 11.938 ( -1.520 -1.657 0.000) 2.248 11.948 ( -0.972 -2.242 0.000) 2.444 25.793 ( 0.309 0.238 0.000) 0.390 25.806 ( -0.014 0.425 0.000) 0.425 25.807 ( 0.354 -0.053 0.000) 0.358 25.839 ( -0.610 -0.576 0.000) 0.839 ======================= Grid point 31 (17/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 10.730 13.643 0.000) 17.357 2.269 ( 3.685 12.310 0.000) 12.850 2.463 ( -4.429 8.430 0.000) 9.523 2.493 ( -3.470 5.735 0.000) 6.703 2.729 ( 4.385 -1.749 0.000) 4.721 2.815 ( -2.736 -4.310 0.000) 5.105 2.998 ( 11.337 -8.492 0.000) 14.165 3.247 ( -11.796 -8.695 0.000) 14.655 4.285 ( 11.703 14.751 0.000) 18.830 4.396 ( 1.095 11.762 0.000) 11.813 4.524 ( 5.022 9.887 0.000) 11.089 4.554 ( 2.592 10.636 0.000) 10.947 6.296 ( 2.966 -4.569 0.000) 5.447 6.409 ( -6.957 -5.091 0.000) 8.621 6.644 ( -2.040 -12.596 0.000) 12.760 6.665 ( -4.997 -13.598 0.000) 14.487 8.426 ( 1.855 4.993 0.000) 5.327 8.521 ( -7.083 8.666 0.000) 11.193 9.064 ( 8.750 -12.939 0.000) 15.619 9.268 ( -10.480 -11.845 0.000) 15.816 9.547 ( 3.000 1.846 0.000) 3.523 9.647 ( -6.258 0.039 0.000) 6.258 9.917 ( 2.825 -9.186 0.000) 9.610 10.003 ( -5.047 -10.191 0.000) 11.372 11.143 ( 4.613 12.225 0.000) 13.066 11.226 ( -2.683 11.153 0.000) 11.471 11.391 ( 3.591 4.912 0.000) 6.085 11.426 ( 0.212 6.163 0.000) 6.167 11.762 ( 4.463 -3.109 0.000) 5.439 11.841 ( -3.057 -2.390 0.000) 3.881 11.921 ( -0.063 -2.862 0.000) 2.863 11.930 ( -0.700 -2.969 0.000) 3.050 25.800 ( 0.299 0.316 0.000) 0.435 25.805 ( -0.155 0.387 0.000) 0.417 25.815 ( 0.464 -0.092 0.000) 0.473 25.826 ( -0.602 -0.276 0.000) 0.662 ======================= Grid point 37 (18/45) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 6.875 14.478 0.000) 16.028 1.804 ( 11.377 13.856 0.000) 17.928 2.023 ( 6.299 -11.430 0.000) 13.051 2.066 ( 9.903 -11.230 0.000) 14.973 3.019 ( -13.311 9.977 0.000) 16.635 3.165 ( -12.409 -3.102 0.000) 12.791 3.217 ( -2.611 13.932 0.000) 14.175 3.491 ( -2.404 -11.987 0.000) 12.225 3.800 ( 18.107 9.647 0.000) 20.517 3.822 ( 5.503 23.736 0.000) 24.366 3.926 ( 15.831 -2.649 0.000) 16.051 4.171 ( 2.642 -9.695 0.000) 10.049 6.565 ( -0.086 -0.740 0.000) 0.745 6.616 ( -0.103 -5.191 0.000) 5.192 6.971 ( -13.071 9.231 0.000) 16.001 7.183 ( -11.489 -10.758 0.000) 15.740 8.444 ( 0.863 2.577 0.000) 2.718 8.571 ( 0.551 -9.291 0.000) 9.307 9.388 ( -9.577 9.160 0.000) 13.252 9.603 ( -4.495 -11.091 0.000) 11.967 9.797 ( -4.419 5.287 0.000) 6.891 9.925 ( -4.428 -6.771 0.000) 8.090 9.988 ( -2.695 0.285 0.000) 2.710 10.061 ( -2.140 -5.889 0.000) 6.266 10.787 ( 12.199 4.080 0.000) 12.863 10.870 ( 12.332 -3.674 0.000) 12.867 11.021 ( 3.389 6.368 0.000) 7.213 11.106 ( 3.350 -1.481 0.000) 3.663 11.912 ( -0.327 0.880 0.000) 0.939 11.939 ( -0.249 -1.544 0.000) 1.564 11.949 ( -3.497 3.589 0.000) 5.011 11.999 ( -1.905 -1.219 0.000) 2.261 25.788 ( 0.108 0.111 0.000) 0.155 25.791 ( 0.225 -0.144 0.000) 0.267 25.816 ( 0.059 0.773 0.000) 0.775 25.835 ( -0.075 -1.063 0.000) 1.066 ======================= Grid point 38 (19/45) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 11.191 13.727 0.000) 17.711 2.081 ( 13.519 11.946 0.000) 18.041 2.202 ( 10.340 -10.538 0.000) 14.764 2.308 ( 11.667 -9.839 0.000) 15.262 2.793 ( -7.899 8.318 0.000) 11.471 2.932 ( -9.422 -4.123 0.000) 10.284 3.136 ( -5.178 13.688 0.000) 14.635 3.408 ( -5.630 -12.025 0.000) 13.278 4.004 ( 11.865 18.700 0.000) 22.146 4.170 ( 16.593 8.213 0.000) 18.514 4.258 ( 15.207 -0.040 0.000) 15.207 4.266 ( 6.707 -6.394 0.000) 9.267 6.548 ( -1.934 -0.932 0.000) 2.147 6.599 ( -1.877 -5.427 0.000) 5.742 6.652 ( -15.641 9.635 0.000) 18.371 6.887 ( -15.503 -12.305 0.000) 19.792 8.465 ( 1.146 3.191 0.000) 3.390 8.595 ( 2.045 -8.958 0.000) 9.188 9.174 ( -10.649 12.152 0.000) 16.158 9.449 ( -9.418 -13.569 0.000) 16.517 9.690 ( -5.109 5.221 0.000) 7.305 9.817 ( -5.162 -6.838 0.000) 8.568 9.910 ( -4.648 1.744 0.000) 4.964 10.002 ( -3.560 -6.822 0.000) 7.695 11.069 ( 13.351 4.266 0.000) 14.016 11.116 ( 5.424 6.556 0.000) 8.509 11.161 ( 13.876 -4.307 0.000) 14.529 11.201 ( 5.554 -1.402 0.000) 5.728 11.857 ( -4.923 5.665 0.000) 7.505 11.900 ( -0.917 0.691 0.000) 1.148 11.928 ( -0.955 -1.782 0.000) 2.022 11.944 ( -3.116 -2.717 0.000) 4.134 25.792 ( 0.267 0.223 0.000) 0.348 25.797 ( 0.327 -0.203 0.000) 0.385 25.817 ( 0.023 0.647 0.000) 0.647 25.832 ( -0.183 -0.841 0.000) 0.861 ======================= Grid point 39 (20/45) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.198 ( 12.287 13.118 0.000) 17.974 2.326 ( 9.479 9.756 0.000) 13.602 2.431 ( 10.522 -8.216 0.000) 13.350 2.503 ( 6.226 -7.056 0.000) 9.410 2.696 ( -1.262 3.654 0.000) 3.866 2.780 ( -4.804 -3.427 0.000) 5.901 3.002 ( -7.547 12.014 0.000) 14.187 3.255 ( -8.925 -11.552 0.000) 14.598 4.294 ( 14.710 12.915 0.000) 19.575 4.449 ( 10.215 -1.938 0.000) 10.397 4.468 ( 11.287 7.623 0.000) 13.620 4.538 ( 11.095 1.404 0.000) 11.183 6.376 ( -9.804 6.993 0.000) 12.042 6.471 ( -5.401 -1.084 0.000) 5.508 6.527 ( -4.977 -6.276 0.000) 8.009 6.585 ( -12.351 -12.241 0.000) 17.390 8.498 ( 2.349 5.895 0.000) 6.345 8.667 ( 4.935 -10.015 0.000) 11.165 8.949 ( -10.657 12.846 0.000) 16.691 9.232 ( -10.993 -13.668 0.000) 17.541 9.611 ( -1.965 4.990 0.000) 5.363 9.738 ( -1.954 -7.037 0.000) 7.303 9.801 ( -5.525 3.043 0.000) 6.308 9.914 ( -4.759 -7.560 0.000) 8.933 11.236 ( 5.887 7.069 0.000) 9.200 11.306 ( 8.620 4.985 0.000) 9.958 11.326 ( 6.068 -1.264 0.000) 6.198 11.404 ( 8.561 -3.972 0.000) 9.437 11.764 ( -3.278 6.505 0.000) 7.284 11.871 ( -1.949 0.317 0.000) 1.974 11.879 ( -2.802 -4.165 0.000) 5.020 11.899 ( -1.692 -2.149 0.000) 2.735 25.799 ( 0.363 0.279 0.000) 0.458 25.804 ( 0.371 -0.208 0.000) 0.425 25.816 ( -0.093 0.501 0.000) 0.509 25.827 ( -0.303 -0.569 0.000) 0.644 ======================= Grid point 40 (21/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.430 ( 8.780 11.356 0.000) 14.355 2.473 ( 4.460 6.985 0.000) 8.287 2.558 ( 0.564 -0.115 0.000) 0.576 2.562 ( -0.301 -0.669 0.000) 0.733 2.716 ( 2.301 0.685 0.000) 2.401 2.810 ( 9.245 -8.423 0.000) 12.507 2.833 ( -8.002 7.276 0.000) 10.815 3.041 ( -11.286 -10.719 0.000) 15.565 4.554 ( 8.643 9.593 0.000) 12.913 4.618 ( 2.524 8.284 0.000) 8.660 4.645 ( 7.041 1.100 0.000) 7.127 4.693 ( 2.926 1.775 0.000) 3.423 6.267 ( -0.361 2.530 0.000) 2.555 6.340 ( -6.171 -0.481 0.000) 6.190 6.407 ( -4.025 -10.346 0.000) 11.101 6.418 ( -4.211 -7.930 0.000) 8.979 8.581 ( 5.803 9.407 0.000) 11.053 8.739 ( -9.123 11.872 0.000) 14.973 8.805 ( 8.208 -11.759 0.000) 14.340 9.003 ( -10.528 -13.031 0.000) 16.752 9.614 ( 2.134 4.667 0.000) 5.132 9.690 ( -4.814 4.056 0.000) 6.295 9.741 ( 2.115 -7.400 0.000) 7.696 9.814 ( -4.477 -7.675 0.000) 8.885 11.350 ( 4.660 7.412 0.000) 8.755 11.405 ( 0.494 6.414 0.000) 6.433 11.441 ( 4.476 -0.851 0.000) 4.557 11.493 ( 0.082 -1.116 0.000) 1.119 11.752 ( 2.166 2.964 0.000) 3.671 11.816 ( -3.179 0.580 0.000) 3.231 11.843 ( -0.291 -4.520 0.000) 4.529 11.862 ( -1.669 -3.227 0.000) 3.634 25.806 ( 0.350 0.302 0.000) 0.462 25.812 ( 0.387 -0.217 0.000) 0.443 25.813 ( -0.234 0.371 0.000) 0.439 25.820 ( -0.379 -0.334 0.000) 0.505 ======================= Grid point 91 (22/45) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( 13.408 13.408 13.408) 23.224 0.887 ( 13.408 13.408 13.408) 23.224 1.835 ( 27.717 27.717 27.717) 48.007 2.340 ( -0.957 -0.957 -0.957) 1.658 2.340 ( -0.957 -0.957 -0.957) 1.658 2.504 ( 1.069 1.069 1.069) 1.852 2.763 ( 10.141 10.141 10.141) 17.564 2.763 ( 10.141 10.141 10.141) 17.564 2.909 ( 3.594 3.594 3.594) 6.225 3.993 ( 0.204 0.204 0.204) 0.353 3.993 ( 0.204 0.204 0.204) 0.353 4.087 ( 1.991 1.991 1.991) 3.449 6.693 ( -2.253 -2.253 -2.253) 3.903 6.693 ( -2.253 -2.253 -2.253) 3.903 6.865 ( -1.624 -1.624 -1.624) 2.812 7.669 ( -5.058 -5.058 -5.058) 8.761 8.903 ( -8.043 -8.043 -8.043) 13.930 8.903 ( -8.043 -8.043 -8.043) 13.930 9.502 ( -4.664 -4.664 -4.664) 8.079 9.502 ( -4.664 -4.664 -4.664) 8.079 10.051 ( -2.017 -2.017 -2.017) 3.493 10.268 ( -3.028 -3.028 -3.028) 5.244 10.268 ( -3.028 -3.028 -3.028) 5.244 10.647 ( 2.866 2.866 2.866) 4.964 10.647 ( 2.866 2.866 2.866) 4.964 10.758 ( 7.516 7.516 7.516) 13.018 10.850 ( 4.178 4.178 4.178) 7.237 10.850 ( 4.178 4.178 4.178) 7.237 11.553 ( -2.594 -2.594 -2.594) 4.493 11.944 ( -0.358 -0.358 -0.358) 0.621 11.971 ( 0.328 0.328 0.328) 0.568 11.971 ( 0.328 0.328 0.328) 0.568 25.789 ( -0.071 -0.071 -0.071) 0.123 25.795 ( 0.095 0.095 0.095) 0.164 25.795 ( 0.095 0.095 0.095) 0.164 25.894 ( -0.542 -0.542 -0.542) 0.939 ======================= Grid point 92 (23/45) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 14.460 9.725 10.065) 20.124 1.254 ( 17.853 10.426 10.537) 23.205 2.295 ( -3.125 -0.482 0.062) 3.163 2.420 ( 9.971 -3.953 -2.101) 10.930 2.482 ( 10.546 3.901 2.227) 11.463 2.581 ( 22.273 14.439 14.050) 30.033 2.771 ( 1.893 8.187 7.186) 11.057 3.095 ( 10.814 2.781 2.619) 11.469 3.137 ( 17.883 6.444 7.007) 20.259 3.927 ( -3.806 2.470 3.044) 5.463 4.018 ( 0.006 4.047 3.014) 5.046 4.177 ( 5.946 1.556 2.128) 6.504 6.620 ( -2.162 -6.771 -0.496) 7.125 6.720 ( 2.077 -0.789 -8.444) 8.731 6.812 ( -3.637 -2.170 -1.959) 4.666 7.526 ( -8.447 -5.669 -4.550) 11.144 8.619 ( -13.317 -4.448 -5.978) 15.260 8.830 ( -4.902 -15.041 -10.308) 18.882 9.282 ( -7.935 2.134 -5.787) 10.050 9.508 ( -0.624 -11.281 -5.811) 12.706 9.965 ( -5.901 -0.309 1.381) 6.069 10.145 ( -6.312 -1.615 -4.521) 7.930 10.232 ( -3.323 -5.791 -5.330) 8.543 10.595 ( -1.945 5.816 11.444) 12.984 10.740 ( -2.087 16.019 0.428) 16.160 10.846 ( 3.333 11.535 2.124) 12.194 10.871 ( 0.622 -4.700 12.782) 13.633 10.990 ( 8.237 2.899 6.249) 10.738 11.630 ( 7.973 -6.142 -7.318) 12.444 11.933 ( -0.656 0.251 -0.709) 0.997 11.967 ( -0.152 -0.605 0.617) 0.877 11.988 ( 0.610 -0.091 -0.562) 0.835 25.787 ( -0.038 0.008 -0.030) 0.049 25.796 ( 0.030 0.134 0.229) 0.267 25.799 ( 0.214 0.155 0.094) 0.281 25.878 ( -0.936 -0.403 -0.400) 1.095 ======================= Grid point 93 (24/45) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 14.282 5.743 6.666) 16.775 1.613 ( 16.157 9.475 10.386) 21.417 2.188 ( -6.731 1.020 0.964) 6.876 2.424 ( -7.213 8.440 8.943) 14.256 2.671 ( 13.568 -8.267 -6.681) 17.236 2.838 ( 7.442 -1.910 -5.296) 9.332 3.246 ( 10.583 -0.300 2.311) 10.836 3.323 ( 25.875 12.052 6.889) 29.364 3.428 ( 7.034 -0.723 1.844) 7.308 3.876 ( 1.347 9.685 9.396) 13.561 4.037 ( 1.969 8.316 8.835) 12.291 4.275 ( 2.198 2.766 2.802) 4.509 6.569 ( -2.863 -6.025 0.701) 6.708 6.711 ( -5.863 -2.753 -1.250) 6.597 6.795 ( 5.205 -1.198 -12.614) 13.698 7.329 ( -9.944 -6.852 -5.454) 13.251 8.399 ( -7.046 -4.905 -5.005) 9.938 8.654 ( -10.799 -12.806 -5.236) 17.551 9.230 ( 2.067 -1.463 -12.531) 12.784 9.485 ( -1.641 -15.533 -7.558) 17.352 9.825 ( -6.574 0.673 3.910) 7.678 9.994 ( -7.932 -2.552 -2.430) 8.680 10.175 ( -1.112 3.377 -2.926) 4.605 10.494 ( -8.191 15.617 3.257) 17.933 10.691 ( 0.887 4.399 9.381) 10.399 10.854 ( -1.742 -4.599 11.659) 12.654 10.985 ( 7.463 8.631 2.532) 11.687 11.138 ( 5.078 4.433 3.898) 7.787 11.792 ( 6.440 -4.403 -4.886) 9.205 11.924 ( 0.108 0.676 -1.273) 1.445 11.957 ( -0.952 -0.933 0.057) 1.335 11.996 ( 0.123 -0.816 -1.125) 1.396 25.788 ( 0.077 0.106 0.023) 0.133 25.795 ( -0.060 0.191 0.285) 0.348 25.805 ( 0.407 0.159 0.131) 0.456 25.856 ( -1.087 -0.226 -0.211) 1.130 ======================= Grid point 94 (25/45) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 11.957 2.752 4.693) 13.136 1.887 ( 5.325 4.335 8.606) 11.009 2.055 ( -1.223 7.173 4.040) 8.323 2.231 ( -10.707 10.224 9.573) 17.630 2.943 ( 10.281 -8.903 -8.170) 15.865 2.989 ( 5.153 -6.062 -7.942) 11.241 3.291 ( 0.357 -2.343 -3.678) 4.375 3.382 ( -7.247 -4.780 -3.926) 9.528 3.874 ( 19.677 7.203 7.737) 22.337 4.002 ( 7.307 12.653 13.699) 20.029 4.070 ( 0.588 12.217 11.517) 16.801 4.226 ( -7.509 5.704 4.951) 10.650 6.529 ( -0.008 -3.474 0.114) 3.476 6.587 ( -5.170 -2.748 -0.609) 5.887 6.935 ( 8.062 -3.662 -11.655) 14.637 7.123 ( -9.631 -5.927 -8.458) 14.122 8.339 ( 1.346 -7.459 -3.691) 8.430 8.444 ( -8.209 -9.965 -3.378) 13.345 9.314 ( 5.192 -7.353 -13.639) 16.341 9.423 ( -4.573 -14.532 -11.601) 19.148 9.750 ( 0.540 0.810 4.663) 4.763 9.835 ( -6.647 -1.953 1.040) 7.005 10.202 ( 3.680 10.051 -0.735) 10.729 10.321 ( -7.423 14.095 0.562) 15.940 10.741 ( 3.070 -0.249 10.545) 10.986 10.805 ( -2.857 -2.670 10.729) 11.420 11.123 ( 5.214 7.226 2.828) 9.348 11.186 ( -0.530 5.859 3.183) 6.689 11.883 ( 2.553 -2.487 -1.320) 3.800 11.925 ( -1.710 -1.298 -0.461) 2.196 11.952 ( 2.059 -0.140 -2.617) 3.333 11.988 ( -1.056 -1.010 -2.032) 2.503 25.790 ( 0.143 0.201 0.131) 0.279 25.793 ( -0.134 0.231 0.242) 0.360 25.816 ( 0.713 0.070 0.095) 0.722 25.834 ( -0.986 -0.061 -0.031) 0.988 ======================= Grid point 101 (26/45) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 12.382 12.703 8.490) 19.666 1.533 ( 15.057 15.264 4.064) 21.823 2.352 ( 1.462 1.419 -2.900) 3.544 2.362 ( 1.414 2.902 -6.911) 7.628 2.516 ( 2.030 1.019 -1.762) 2.875 2.903 ( 6.533 1.328 6.749) 9.486 2.979 ( -0.921 6.404 14.725) 16.083 3.098 ( 23.978 20.577 15.243) 35.082 3.413 ( 9.869 10.380 -9.984) 17.459 3.966 ( 3.297 3.232 11.408) 12.306 4.133 ( 5.507 5.472 0.529) 7.781 4.256 ( 5.877 6.084 6.262) 10.525 6.499 ( -6.580 -3.370 0.840) 7.441 6.681 ( 1.271 -3.253 -6.483) 7.364 6.758 ( -3.333 -3.159 -4.625) 6.518 7.370 ( -9.999 -9.175 -0.596) 13.584 8.502 ( -5.816 -11.335 -11.899) 17.433 8.589 ( -11.326 -2.881 -14.355) 18.511 9.150 ( -5.976 -11.906 -2.276) 13.515 9.360 ( -7.550 -3.456 -14.636) 16.827 9.930 ( -4.261 -2.808 7.029) 8.686 10.097 ( 0.249 -6.440 -0.605) 6.473 10.109 ( -6.515 -1.971 -0.011) 6.807 10.705 ( -3.260 -6.578 17.563) 19.036 10.758 ( 3.700 5.136 6.054) 8.759 10.942 ( 6.706 5.685 1.985) 9.013 11.085 ( 7.480 5.760 4.517) 10.465 11.151 ( 3.803 10.997 0.159) 11.637 11.540 ( 2.529 0.164 -8.089) 8.477 11.923 ( -0.252 -0.990 -0.556) 1.163 11.963 ( -1.024 0.001 -0.322) 1.074 11.980 ( -0.155 -0.694 -0.842) 1.102 25.788 ( 0.073 0.048 0.093) 0.128 25.800 ( 0.123 0.251 0.197) 0.342 25.802 ( 0.257 0.148 0.155) 0.335 25.866 ( -0.705 -0.700 -0.265) 1.028 ======================= Grid point 102 (27/45) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 11.764 11.900 4.385) 17.298 1.845 ( 14.013 12.266 4.719) 19.212 2.279 ( -4.677 7.230 -4.374) 9.658 2.508 ( 5.796 -1.399 -0.235) 5.967 2.580 ( 4.105 -0.114 -3.197) 5.205 2.840 ( -1.317 1.966 0.299) 2.385 3.105 ( 4.113 -8.655 7.086) 11.918 3.459 ( -3.415 -1.130 -9.843) 10.480 3.653 ( 24.762 18.989 11.766) 33.349 4.115 ( 9.713 13.072 12.684) 20.643 4.245 ( 5.685 10.228 5.409) 12.891 4.383 ( 4.809 7.657 7.648) 11.842 6.417 ( -1.492 -7.140 0.977) 7.359 6.634 ( -5.831 -4.574 -2.015) 7.680 6.742 ( 2.030 -4.156 -10.014) 11.031 7.141 ( -10.992 -10.772 0.488) 15.399 8.347 ( -7.881 -0.908 -14.333) 16.382 8.395 ( -7.835 -9.277 -11.022) 16.399 9.070 ( -1.345 -13.849 -12.162) 18.480 9.218 ( -5.696 -8.681 -17.555) 20.395 9.832 ( -4.246 -0.050 10.052) 10.912 9.966 ( -6.875 -0.283 5.130) 8.582 10.139 ( 3.606 -5.221 5.482) 8.385 10.589 ( -7.632 -7.011 17.542) 20.374 10.818 ( 2.625 9.636 4.643) 11.013 11.007 ( -2.248 13.372 -1.032) 13.599 11.168 ( 4.617 9.264 1.038) 10.402 11.246 ( 5.507 6.099 3.154) 8.802 11.687 ( 7.894 -5.126 -5.064) 10.688 11.917 ( -0.505 -1.419 -0.902) 1.756 11.940 ( -1.027 -0.587 -0.964) 1.526 11.971 ( -0.619 -1.572 -1.438) 2.219 25.791 ( 0.214 0.183 0.135) 0.312 25.801 ( -0.004 0.352 0.278) 0.449 25.808 ( 0.371 0.152 0.195) 0.446 25.850 ( -0.843 -0.404 -0.086) 0.939 ======================= Grid point 103 (28/45) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 9.770 10.398 1.204) 14.319 2.030 ( -1.008 9.758 2.320) 10.081 2.241 ( 5.628 9.046 1.627) 10.777 2.428 ( -8.881 7.786 6.158) 13.320 2.768 ( 9.574 -6.402 -4.056) 12.211 2.875 ( 0.596 -5.161 -5.625) 7.657 3.157 ( 3.455 -7.751 -0.462) 8.499 3.306 ( -9.160 -4.735 -7.412) 12.699 4.092 ( 15.564 13.291 9.310) 22.485 4.257 ( 0.560 11.312 9.508) 14.787 4.360 ( 5.090 14.459 9.461) 18.013 4.425 ( -0.793 12.334 9.758) 15.747 6.423 ( 2.048 -6.222 0.308) 6.557 6.506 ( -5.627 -4.860 -1.222) 7.535 6.807 ( 4.497 -8.601 -7.721) 12.402 6.938 ( -8.061 -11.291 -2.817) 14.156 8.233 ( -2.381 -1.790 -12.566) 12.914 8.257 ( -4.507 -6.030 -10.854) 13.209 9.079 ( 1.595 -14.769 -18.706) 23.887 9.127 ( -3.136 -12.549 -19.726) 23.589 9.783 ( 0.092 1.823 11.612) 11.754 9.838 ( -4.858 1.396 9.433) 10.702 10.247 ( 6.669 -4.419 10.180) 12.948 10.411 ( -8.701 -5.070 14.093) 17.321 10.875 ( 2.844 11.852 2.632) 12.470 10.938 ( -3.298 13.744 0.580) 14.146 11.273 ( 4.110 6.856 1.416) 8.118 11.314 ( 0.588 6.106 2.287) 6.547 11.815 ( 4.422 -3.804 -2.148) 6.216 11.886 ( -2.517 -2.467 -0.777) 3.609 11.937 ( 0.769 -1.269 -2.297) 2.735 11.957 ( -0.841 -1.979 -2.209) 3.082 25.796 ( 0.239 0.314 0.201) 0.443 25.800 ( -0.138 0.375 0.276) 0.486 25.818 ( 0.573 0.067 0.189) 0.607 25.832 ( -0.784 -0.131 0.082) 0.799 ======================= Grid point 110 (29/45) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 11.987 12.506 3.745) 17.723 1.857 ( 12.192 15.184 4.133) 19.907 2.282 ( 7.548 -5.350 -4.116) 10.126 2.533 ( -1.989 5.492 -1.861) 6.130 2.561 ( -0.343 5.006 -3.194) 5.948 2.815 ( 2.353 -2.285 2.265) 3.986 3.103 ( -8.620 3.341 7.512) 11.912 3.459 ( -0.720 -2.613 -10.069) 10.427 3.652 ( 18.689 24.327 11.931) 32.915 4.114 ( 13.328 10.047 12.759) 21.009 4.252 ( 10.063 5.759 4.912) 12.592 4.379 ( 7.440 4.307 7.858) 11.647 6.502 ( -11.513 3.580 -0.517) 12.067 6.589 ( -1.012 -4.877 -3.502) 6.089 6.672 ( -2.804 -5.129 -4.921) 7.641 7.146 ( -11.523 -12.044 -0.330) 16.672 8.308 ( -3.565 -5.696 -13.107) 14.729 8.527 ( -6.218 -5.396 -18.883) 20.600 8.973 ( -11.388 -3.005 -5.302) 12.916 9.271 ( -11.642 -5.342 -20.757) 24.391 9.858 ( -0.597 -3.503 9.039) 9.713 9.966 ( 0.522 -5.908 2.908) 6.606 10.094 ( -4.757 0.884 9.241) 10.431 10.496 ( -2.976 -10.616 21.024) 23.739 10.892 ( 8.755 5.330 -0.683) 10.273 11.064 ( 6.027 5.879 2.790) 8.870 11.149 ( 12.001 -0.151 -0.660) 12.020 11.261 ( 8.143 2.628 2.601) 8.943 11.664 ( -6.150 8.694 -4.556) 11.583 11.902 ( -0.841 -0.753 -0.141) 1.138 11.951 ( -0.764 -1.439 -1.198) 2.022 11.963 ( -1.933 -0.903 -1.161) 2.429 25.790 ( 0.194 0.182 0.181) 0.322 25.802 ( 0.346 -0.036 0.221) 0.412 25.808 ( 0.144 0.415 0.221) 0.492 25.850 ( -0.401 -0.826 -0.097) 0.923 ======================= Grid point 111 (30/45) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 11.768 12.986 2.285) 17.673 2.106 ( 11.287 12.208 1.415) 16.686 2.451 ( 1.822 3.781 -2.951) 5.131 2.494 ( 4.014 3.668 -8.566) 10.146 2.566 ( 1.519 0.157 -1.559) 2.182 2.846 ( -1.670 -4.173 0.242) 4.502 2.966 ( -3.050 -2.440 6.496) 7.580 3.364 ( -7.549 -7.368 -8.582) 13.598 4.070 ( 19.449 19.465 11.945) 29.997 4.376 ( 10.248 11.298 10.296) 18.403 4.452 ( 9.599 8.863 7.234) 14.935 4.556 ( 8.024 7.541 9.866) 14.785 6.321 ( -4.871 -1.324 0.668) 5.092 6.527 ( -5.552 -5.185 -2.020) 7.861 6.619 ( -1.900 -7.192 -6.515) 9.889 6.889 ( -12.054 -13.093 1.951) 17.903 8.240 ( -2.890 -2.834 -15.927) 16.434 8.400 ( -6.204 2.262 -21.509) 22.500 8.791 ( -4.959 -10.491 -13.217) 17.588 9.040 ( -9.825 -8.829 -24.680) 27.993 9.828 ( -1.408 -0.082 13.879) 13.950 9.984 ( -5.183 1.988 12.898) 14.042 10.015 ( 3.483 -5.877 10.583) 12.597 10.394 ( -6.237 -9.973 20.963) 24.038 11.034 ( 5.364 9.575 -0.275) 10.979 11.195 ( 5.062 6.168 -0.219) 7.983 11.321 ( 5.225 3.841 2.489) 6.946 11.406 ( 2.679 6.142 0.145) 6.703 11.618 ( 3.693 0.647 -4.918) 6.184 11.881 ( -1.501 -1.685 -0.617) 2.340 11.919 ( -1.775 -1.635 -1.663) 2.931 11.929 ( -1.370 -2.419 -1.722) 3.270 25.796 ( 0.332 0.287 0.237) 0.498 25.809 ( 0.167 0.227 0.255) 0.380 25.811 ( 0.232 0.189 0.322) 0.440 25.840 ( -0.526 -0.501 0.065) 0.730 ======================= Grid point 112 (31/45) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 8.982 13.551 -0.525) 16.266 2.271 ( -0.043 12.203 -0.232) 12.206 2.413 ( 3.264 7.546 -1.581) 8.372 2.541 ( -4.594 3.227 1.915) 5.932 2.675 ( 7.361 -2.971 -4.056) 8.915 2.789 ( -3.131 -2.840 -2.495) 4.908 2.984 ( 5.369 -8.874 -1.490) 10.478 3.169 ( -10.360 -8.257 -6.627) 14.813 4.400 ( 10.904 15.104 10.489) 21.378 4.502 ( 1.067 12.071 9.566) 15.439 4.629 ( 6.113 10.276 9.513) 15.279 4.671 ( 2.252 10.032 9.921) 14.288 6.300 ( 2.462 -4.623 0.298) 5.246 6.396 ( -6.076 -5.105 -1.306) 8.043 6.595 ( 0.416 -10.943 -3.806) 11.594 6.676 ( -7.552 -13.108 -0.053) 15.128 8.209 ( 0.601 1.679 -17.558) 17.648 8.273 ( -5.232 4.705 -19.676) 20.896 8.772 ( 2.485 -13.729 -21.613) 25.725 8.870 ( -6.492 -12.045 -25.356) 28.812 9.823 ( 1.244 2.132 16.179) 16.366 9.881 ( -4.143 2.734 15.608) 16.378 10.115 ( 5.835 -6.995 15.631) 18.092 10.252 ( -7.015 -8.523 19.005) 21.978 11.134 ( 4.383 11.589 -0.650) 12.407 11.214 ( -2.743 11.179 -1.027) 11.557 11.401 ( 3.248 4.899 0.775) 5.929 11.436 ( 0.354 5.340 1.026) 5.449 11.735 ( 5.485 -3.328 -2.689) 6.956 11.829 ( -3.522 -2.631 -1.236) 4.567 11.896 ( -0.252 -2.754 -2.159) 3.508 11.905 ( -0.883 -2.903 -2.236) 3.769 25.803 ( 0.326 0.360 0.286) 0.564 25.808 ( -0.155 0.402 0.317) 0.535 25.818 ( 0.438 -0.039 0.300) 0.532 25.829 ( -0.536 -0.216 0.211) 0.615 ======================= Grid point 119 (32/45) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( 11.159 10.772 -0.406) 15.515 2.093 ( 11.133 -2.118 -1.748) 11.466 2.200 ( 8.430 7.005 4.813) 11.971 2.425 ( 8.024 -9.944 6.546) 14.357 2.761 ( -7.044 8.525 -3.294) 11.539 2.848 ( -6.344 1.190 -5.268) 8.332 3.154 ( -7.258 4.037 -0.001) 8.305 3.312 ( -4.723 -9.213 -7.680) 12.891 4.099 ( 13.493 16.479 9.070) 23.150 4.293 ( 12.198 0.954 7.607) 14.407 4.330 ( 13.250 4.063 10.741) 17.534 4.409 ( 12.146 -1.296 10.774) 16.288 6.516 ( -2.010 -1.138 -2.925) 3.728 6.555 ( -2.752 -4.070 -3.945) 6.301 6.648 ( -13.949 9.031 -0.677) 16.631 6.883 ( -13.359 -12.552 -0.872) 18.351 8.274 ( -2.095 2.227 -15.062) 15.369 8.380 ( -2.138 -7.156 -16.796) 18.381 9.011 ( -14.766 5.158 -14.151) 21.093 9.142 ( -14.277 -6.672 -20.726) 26.037 9.815 ( 1.837 -0.060 9.116) 9.299 9.859 ( 1.471 -3.983 6.337) 7.628 10.153 ( -3.706 4.805 15.698) 16.830 10.293 ( -3.182 -8.418 19.545) 21.518 10.989 ( 11.826 4.246 -3.428) 13.024 11.072 ( 12.665 -3.533 -4.812) 14.001 11.214 ( 5.976 5.065 5.360) 9.492 11.283 ( 5.920 -1.129 4.582) 7.570 11.821 ( -4.391 5.887 -2.986) 7.928 11.900 ( -1.708 0.230 -0.560) 1.812 11.910 ( -1.676 -2.168 -1.453) 3.101 11.933 ( -2.850 -1.896 -1.065) 3.585 25.795 ( 0.297 0.251 0.256) 0.465 25.800 ( 0.356 -0.192 0.276) 0.490 25.818 ( 0.082 0.602 0.166) 0.630 25.833 ( -0.112 -0.772 0.054) 0.782 ======================= Grid point 120 (33/45) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 12.967 10.497 -1.191) 16.725 2.334 ( 10.128 3.968 -1.208) 10.944 2.377 ( 9.258 -0.103 -1.086) 9.322 2.542 ( 3.149 -5.354 1.648) 6.426 2.661 ( -2.981 6.058 -3.286) 7.509 2.744 ( -2.986 -2.914 -2.216) 4.724 2.994 ( -8.201 5.258 -1.285) 9.827 3.174 ( -8.357 -10.120 -6.876) 14.817 4.409 ( 15.065 11.859 10.433) 21.827 4.535 ( 11.571 0.420 8.480) 14.352 4.594 ( 10.675 6.476 10.657) 16.416 4.658 ( 10.343 1.302 10.163) 14.559 6.371 ( -8.945 5.314 -0.610) 10.422 6.454 ( -6.571 -1.140 -1.957) 6.950 6.479 ( -4.324 -4.264 -3.153) 6.843 6.615 ( -11.329 -12.154 1.515) 16.684 8.257 ( 0.519 3.923 -19.382) 19.782 8.370 ( 1.231 -5.436 -22.271) 22.958 8.718 ( -12.682 3.616 -19.183) 23.279 8.857 ( -12.471 -8.320 -25.032) 29.178 9.841 ( 1.200 1.689 15.036) 15.178 9.904 ( 2.830 -4.287 13.512) 14.456 10.060 ( -4.942 5.158 18.245) 19.593 10.200 ( -5.298 -8.223 20.840) 23.022 11.199 ( 8.065 6.169 -2.578) 10.476 11.281 ( 7.576 -0.102 -2.179) 7.884 11.360 ( 6.566 2.185 2.279) 7.286 11.420 ( 6.358 -2.153 1.405) 6.859 11.732 ( -3.263 7.066 -2.983) 8.336 11.854 ( -2.768 -4.289 -2.185) 5.553 11.862 ( -2.355 -0.102 -0.968) 2.548 11.885 ( -2.066 -1.823 -1.380) 3.082 25.802 ( 0.389 0.308 0.313) 0.587 25.808 ( 0.393 -0.192 0.329) 0.547 25.819 ( -0.039 0.466 0.280) 0.546 25.829 ( -0.234 -0.512 0.193) 0.595 ======================= Grid point 121 (34/45) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 8.849 11.508 -1.024) 14.553 2.477 ( 4.387 6.746 0.315) 8.053 2.540 ( 1.310 1.099 -1.108) 2.038 2.571 ( -0.458 -0.769 0.166) 0.910 2.652 ( 4.611 2.470 -5.196) 7.373 2.745 ( 2.185 -3.850 -4.008) 5.971 2.825 ( -5.143 -1.463 -2.009) 5.712 2.971 ( -10.665 -10.201 -5.981) 15.924 4.669 ( 8.411 9.323 10.291) 16.235 4.725 ( 3.644 7.522 9.669) 12.781 4.760 ( 6.111 2.119 10.005) 11.914 4.804 ( 2.801 1.758 9.706) 10.254 6.268 ( -0.491 2.170 0.003) 2.225 6.325 ( -4.924 -0.917 -1.393) 5.199 6.391 ( -2.717 -7.442 -1.431) 8.051 6.426 ( -6.227 -9.569 0.344) 11.422 8.304 ( 4.153 6.842 -21.905) 23.321 8.398 ( -1.582 4.866 -24.771) 25.294 8.530 ( -2.063 -7.309 -22.384) 23.637 8.634 ( -8.717 -10.242 -26.152) 29.408 9.881 ( 2.781 3.628 18.280) 18.842 9.958 ( -4.483 4.799 19.122) 20.218 9.979 ( 4.368 -5.731 17.973) 19.364 10.084 ( -5.533 -7.197 20.221) 22.165 11.336 ( 5.168 7.437 -1.301) 9.150 11.392 ( 1.449 5.503 -1.005) 5.778 11.447 ( 2.804 -0.534 0.311) 2.872 11.492 ( -0.049 -1.232 -0.039) 1.233 11.725 ( 2.685 3.170 -2.564) 4.882 11.799 ( -3.609 0.397 -1.634) 3.981 11.818 ( -0.183 -4.551 -2.259) 5.084 11.842 ( -1.924 -2.986 -1.873) 4.016 25.810 ( 0.361 0.325 0.351) 0.599 25.815 ( 0.207 0.015 0.328) 0.388 25.817 ( -0.042 0.150 0.374) 0.406 25.823 ( -0.334 -0.299 0.306) 0.542 ======================= Grid point 182 (35/45) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 10.746 10.746 10.746) 18.612 1.651 ( 10.746 10.746 10.746) 18.612 2.310 ( 0.382 0.382 0.382) 0.661 2.310 ( 0.382 0.382 0.382) 0.661 2.492 ( 0.115 0.115 0.115) 0.200 2.982 ( -0.909 -0.909 -0.909) 1.575 3.234 ( 1.047 1.047 1.047) 1.813 3.234 ( 1.047 1.047 1.047) 1.813 3.514 ( 22.645 22.645 22.645) 39.222 4.202 ( 8.770 8.770 8.770) 15.190 4.202 ( 8.770 8.770 8.770) 15.190 4.417 ( 8.605 8.605 8.605) 14.904 6.516 ( -3.124 -3.124 -3.124) 5.412 6.516 ( -3.124 -3.124 -3.124) 5.412 6.673 ( -4.440 -4.440 -4.440) 7.691 7.298 ( -6.851 -6.851 -6.851) 11.866 8.286 ( -10.664 -10.664 -10.664) 18.470 8.286 ( -10.664 -10.664 -10.664) 18.470 9.026 ( -12.117 -12.117 -12.117) 20.988 9.026 ( -12.117 -12.117 -12.117) 20.988 10.062 ( 2.826 2.826 2.826) 4.894 10.096 ( 0.696 0.696 0.696) 1.205 10.096 ( 0.696 0.696 0.696) 1.205 10.894 ( 4.030 4.030 4.030) 6.979 10.894 ( 4.030 4.030 4.030) 6.979 11.153 ( 4.732 4.732 4.732) 8.196 11.153 ( 4.732 4.732 4.732) 8.196 11.182 ( 4.708 4.708 4.708) 8.155 11.370 ( -2.251 -2.251 -2.251) 3.900 11.907 ( -0.808 -0.808 -0.808) 1.399 11.955 ( -1.135 -1.135 -1.135) 1.966 11.955 ( -1.135 -1.135 -1.135) 1.966 25.790 ( 0.171 0.171 0.171) 0.296 25.806 ( 0.263 0.263 0.263) 0.455 25.806 ( 0.263 0.263 0.263) 0.455 25.858 ( -0.480 -0.480 -0.480) 0.832 ======================= Grid point 183 (36/45) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 8.094 9.518 9.918) 15.953 1.969 ( 14.826 6.667 6.986) 17.694 2.261 ( -3.255 2.427 2.863) 4.968 2.443 ( 9.769 -3.025 -3.246) 10.730 2.536 ( 3.346 -1.290 -1.578) 3.917 2.872 ( -7.324 1.311 0.788) 7.482 3.163 ( -2.953 -3.230 -3.082) 5.353 3.271 ( -3.331 -5.987 -6.040) 9.134 3.991 ( 21.532 18.934 18.941) 34.364 4.387 ( 9.363 12.404 12.778) 20.120 4.422 ( 9.978 11.352 11.101) 18.753 4.584 ( 6.575 10.749 10.615) 16.475 6.434 ( -1.267 -6.175 -0.400) 6.316 6.517 ( -0.557 -2.131 -8.951) 9.218 6.571 ( -4.375 -4.776 -4.413) 7.837 7.090 ( -12.272 -5.794 -5.979) 14.830 8.061 ( -7.646 -8.806 -11.239) 16.196 8.152 ( -5.883 -15.700 -10.895) 19.994 8.756 ( -9.050 -13.991 -16.533) 23.473 8.842 ( -8.229 -18.788 -17.279) 26.819 10.031 ( -2.098 6.234 8.489) 10.739 10.066 ( -2.058 6.543 4.514) 8.211 10.230 ( 7.673 3.036 2.232) 8.549 10.864 ( -6.650 9.370 5.644) 12.801 10.986 ( 0.264 10.477 -0.098) 10.481 11.024 ( -3.577 -3.379 13.413) 14.287 11.212 ( 4.764 5.733 4.469) 8.691 11.336 ( 4.420 4.211 4.968) 7.871 11.548 ( 11.397 -5.750 -7.272) 14.691 11.891 ( -0.770 -1.005 -1.371) 1.866 11.918 ( -2.017 -1.946 -1.376) 3.122 11.929 ( -1.560 -1.974 -2.468) 3.524 25.795 ( 0.297 0.306 0.292) 0.516 25.809 ( 0.051 0.380 0.398) 0.553 25.813 ( 0.404 0.277 0.264) 0.557 25.847 ( -0.600 -0.203 -0.195) 0.662 ======================= Grid point 184 (37/45) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 7.583 6.573 7.693) 12.645 2.113 ( -4.350 4.484 6.459) 8.986 2.312 ( 11.304 5.153 4.199) 13.114 2.526 ( -6.786 2.865 2.804) 7.881 2.667 ( 9.761 -4.483 -4.682) 11.717 2.772 ( -1.512 -2.379 -3.990) 4.885 3.098 ( -2.113 -6.037 -5.757) 8.605 3.147 ( -6.544 -6.770 -6.710) 11.562 4.359 ( 12.650 14.963 15.319) 24.871 4.495 ( -0.209 11.876 12.965) 17.583 4.610 ( 6.728 14.083 13.017) 20.323 4.669 ( 1.060 12.974 12.417) 17.990 6.422 ( -0.074 -5.945 -0.757) 5.994 6.457 ( -3.411 -4.983 -3.776) 7.122 6.606 ( 7.297 -3.700 -10.527) 13.333 6.823 ( -12.433 -5.511 -8.132) 15.846 7.976 ( -0.480 -11.209 -10.219) 15.175 8.031 ( -5.073 -14.447 -9.275) 17.902 8.661 ( -0.613 -18.148 -20.256) 27.203 8.706 ( -4.564 -20.003 -19.806) 28.517 10.004 ( -0.236 8.132 9.402) 12.433 10.022 ( -1.783 8.267 7.921) 11.587 10.411 ( 9.751 6.903 3.977) 12.591 10.638 ( -11.827 9.868 4.750) 16.119 10.988 ( 0.988 4.306 7.260) 8.499 11.010 ( -0.793 1.442 8.471) 8.629 11.321 ( 4.678 4.926 3.225) 7.519 11.379 ( -0.459 4.598 3.782) 5.971 11.742 ( 7.122 -4.408 -4.635) 9.572 11.854 ( -3.807 -3.121 -2.397) 5.475 11.885 ( -0.005 -1.446 -2.486) 2.876 11.900 ( -1.168 -2.093 -2.865) 3.735 25.802 ( 0.323 0.412 0.383) 0.649 25.807 ( -0.172 0.441 0.428) 0.639 25.823 ( 0.493 0.218 0.234) 0.587 25.834 ( -0.591 0.045 0.068) 0.596 ======================= Grid point 192 (38/45) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 8.735 9.299 7.164) 14.632 2.148 ( 10.451 10.568 2.627) 15.093 2.369 ( 1.728 4.467 -2.260) 5.296 2.407 ( 4.367 1.627 -1.037) 4.775 2.531 ( 1.562 1.396 -1.690) 2.692 2.836 ( -4.210 -4.813 -1.493) 6.567 3.034 ( -6.595 -6.258 0.003) 9.091 3.166 ( -6.177 -6.229 -9.576) 12.986 4.389 ( 17.835 17.904 17.428) 30.698 4.631 ( 9.875 10.768 13.564) 19.936 4.672 ( 11.808 10.960 12.322) 20.283 4.791 ( 8.568 8.416 11.800) 16.837 6.333 ( -4.554 -2.174 0.297) 5.055 6.458 ( -4.086 -4.004 -6.663) 8.782 6.468 ( -1.799 -4.680 -5.204) 7.226 6.895 ( -11.732 -12.243 -2.086) 17.084 7.895 ( -5.199 -7.145 -14.950) 17.366 7.961 ( -7.393 -3.084 -18.954) 20.577 8.440 ( -12.150 -13.621 -18.267) 25.823 8.527 ( -12.427 -12.056 -23.585) 29.257 10.112 ( 1.891 2.525 13.129) 13.503 10.218 ( 3.467 3.743 9.165) 10.490 10.251 ( 4.606 3.326 9.849) 11.371 10.831 ( -6.571 -8.697 18.983) 21.890 11.052 ( 4.374 5.782 2.252) 7.592 11.189 ( 3.191 5.412 -0.597) 6.311 11.364 ( 3.606 3.546 1.089) 5.173 11.428 ( 3.288 5.504 1.913) 6.691 11.477 ( 5.502 2.198 -7.292) 9.395 11.859 ( -2.095 -1.943 -1.485) 3.221 11.875 ( -2.463 -2.487 -2.585) 4.351 11.879 ( -2.067 -2.453 -2.906) 4.328 25.803 ( 0.408 0.398 0.418) 0.707 25.816 ( 0.244 0.250 0.444) 0.565 25.819 ( 0.293 0.289 0.403) 0.576 25.841 ( -0.311 -0.303 0.051) 0.438 ======================= Grid point 193 (39/45) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 6.005 11.099 3.527) 13.103 2.275 ( -3.197 10.284 1.511) 10.875 2.412 ( 9.265 4.594 1.064) 10.396 2.555 ( -1.343 0.290 -0.652) 1.521 2.597 ( 8.443 -2.146 -2.758) 9.138 2.729 ( -4.797 -2.094 -2.843) 5.957 2.930 ( -1.959 -8.843 -3.678) 9.776 3.009 ( -7.797 -7.556 -7.996) 13.484 4.684 ( 9.324 15.050 15.586) 23.587 4.761 ( 1.771 12.736 14.272) 19.210 4.874 ( 6.506 10.383 12.769) 17.697 4.915 ( 2.551 9.890 12.367) 16.039 6.301 ( 0.856 -4.691 -0.455) 4.790 6.351 ( -4.010 -4.832 -3.099) 7.003 6.488 ( 3.591 -7.259 -6.267) 10.240 6.647 ( -10.890 -10.746 -3.105) 15.612 7.824 ( -1.497 -4.616 -17.052) 17.729 7.845 ( -3.491 -1.969 -19.038) 19.456 8.291 ( -2.078 -16.243 -23.083) 28.302 8.335 ( -5.849 -15.297 -24.823) 29.739 10.148 ( 1.818 5.883 14.568) 15.816 10.191 ( -2.197 7.781 13.351) 15.608 10.440 ( 9.959 -2.473 13.661) 17.085 10.651 ( -9.899 -5.301 17.244) 20.577 11.129 ( 3.149 8.904 0.560) 9.461 11.187 ( -2.276 10.500 -1.384) 10.833 11.418 ( 3.589 3.983 0.905) 5.437 11.469 ( -0.380 3.610 1.941) 4.116 11.651 ( 7.824 -3.664 -5.081) 10.023 11.784 ( -4.981 -3.266 -3.179) 6.751 11.840 ( -0.613 -3.170 -3.121) 4.491 11.848 ( -1.049 -2.626 -2.915) 4.061 25.811 ( 0.379 0.455 0.490) 0.769 25.817 ( -0.143 0.451 0.503) 0.691 25.826 ( 0.379 0.098 0.413) 0.569 25.834 ( -0.371 -0.054 0.279) 0.468 ======================= Grid point 201 (40/45) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.185 ( 11.351 6.610 2.705) 13.411 2.299 ( 10.645 -3.442 -0.066) 11.188 2.400 ( 4.282 9.697 1.829) 10.757 2.554 ( 0.639 -1.495 -0.291) 1.651 2.588 ( -3.161 8.368 -2.887) 9.399 2.708 ( -2.258 -5.382 -1.401) 6.002 2.939 ( -8.496 -1.938 -3.880) 9.539 3.009 ( -7.491 -7.621 -8.201) 13.470 4.690 ( 15.137 9.784 15.315) 23.652 4.775 ( 12.962 1.701 13.469) 18.770 4.860 ( 10.146 6.509 13.609) 18.180 4.909 ( 9.857 2.084 12.755) 16.254 6.341 ( -6.280 0.766 -2.471) 6.792 6.375 ( -4.427 -3.345 -4.964) 7.445 6.425 ( -5.827 3.892 -2.634) 7.486 6.621 ( -10.374 -12.731 -1.444) 16.486 7.833 ( -3.562 0.884 -18.719) 19.076 7.897 ( -3.478 -3.857 -20.998) 21.631 8.269 ( -16.331 -2.012 -21.979) 27.455 8.329 ( -15.628 -6.695 -24.453) 29.782 10.154 ( 5.603 1.798 14.253) 15.420 10.194 ( 8.171 -2.010 12.958) 15.450 10.422 ( -2.055 9.347 14.919) 17.725 10.627 ( -4.052 -10.150 18.315) 21.328 11.156 ( 8.114 4.103 -1.011) 9.148 11.223 ( 9.468 -1.870 -3.139) 10.148 11.403 ( 4.041 3.265 1.862) 5.519 11.459 ( 3.396 -1.060 2.222) 4.194 11.648 ( -3.436 8.436 -4.777) 10.286 11.790 ( -3.163 -5.305 -3.776) 7.239 11.830 ( -3.131 -0.408 -2.213) 3.856 11.843 ( -2.601 -1.407 -2.483) 3.862 25.811 ( 0.459 0.370 0.509) 0.779 25.817 ( 0.446 -0.154 0.517) 0.700 25.827 ( 0.102 0.390 0.397) 0.566 25.834 ( -0.056 -0.362 0.263) 0.451 ======================= Grid point 202 (41/45) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 7.944 10.066 0.267) 12.826 2.485 ( 4.110 6.291 0.352) 7.523 2.518 ( 0.700 4.009 -0.768) 4.142 2.540 ( 6.427 2.028 -3.413) 7.554 2.576 ( 1.540 -1.006 -0.696) 1.966 2.671 ( -1.413 -4.197 -2.829) 5.255 2.762 ( -7.012 -4.981 -3.524) 9.295 2.830 ( -9.126 -8.831 -6.731) 14.373 4.941 ( 7.753 8.380 14.606) 18.538 4.983 ( 4.529 6.667 13.881) 16.051 5.016 ( 5.343 3.178 13.431) 14.800 5.051 ( 2.964 2.317 12.872) 13.411 6.260 ( -0.846 0.813 -1.131) 1.630 6.284 ( -2.879 -0.688 -2.466) 3.853 6.343 ( -1.497 -4.833 -3.322) 6.052 6.419 ( -8.040 -9.608 -1.325) 12.598 7.817 ( 1.817 3.345 -22.429) 22.750 7.867 ( -0.888 2.198 -24.206) 24.322 8.020 ( -5.697 -7.993 -24.333) 26.238 8.072 ( -8.507 -9.498 -26.069) 29.020 10.259 ( 4.650 4.946 17.094) 18.393 10.345 ( -0.030 4.115 16.730) 17.228 10.365 ( 3.488 -1.103 17.727) 18.100 10.510 ( -6.712 -7.468 19.032) 21.519 11.302 ( 5.641 6.982 -1.803) 9.155 11.363 ( 2.231 4.822 -1.973) 5.668 11.444 ( 1.074 -1.005 -0.617) 1.595 11.492 ( -1.000 -2.066 -0.105) 2.298 11.651 ( 3.763 4.090 -4.174) 6.950 11.743 ( -3.283 -0.992 -3.720) 5.059 11.758 ( -1.097 -3.462 -3.272) 4.889 11.789 ( -2.479 -2.846 -2.982) 4.810 25.820 ( 0.380 0.365 0.558) 0.767 25.825 ( 0.167 0.111 0.531) 0.568 25.827 ( 0.035 0.091 0.529) 0.538 25.832 ( -0.214 -0.199 0.445) 0.532 ======================= Grid point 273 (42/45) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 7.048 7.048 7.048) 12.207 2.214 ( 7.048 7.048 7.048) 12.207 2.401 ( 2.285 2.285 2.285) 3.958 2.401 ( 2.285 2.285 2.285) 3.958 2.513 ( 0.643 0.643 0.643) 1.114 2.779 ( -3.991 -3.991 -3.991) 6.913 2.978 ( -6.686 -6.686 -6.686) 11.580 2.978 ( -6.686 -6.686 -6.686) 11.580 4.750 ( 15.925 15.925 15.925) 27.583 4.916 ( 11.407 11.407 11.407) 19.758 4.916 ( 11.407 11.407 11.407) 19.758 5.018 ( 9.260 9.260 9.260) 16.040 6.323 ( -2.958 -2.958 -2.958) 5.123 6.323 ( -2.958 -2.958 -2.958) 5.123 6.370 ( -4.619 -4.619 -4.619) 8.001 6.774 ( -9.593 -9.593 -9.593) 16.615 7.655 ( -8.870 -8.870 -8.870) 15.364 7.655 ( -8.870 -8.870 -8.870) 15.364 8.090 ( -15.734 -15.734 -15.734) 27.253 8.090 ( -15.734 -15.734 -15.734) 27.253 10.363 ( 6.777 6.777 6.777) 11.738 10.363 ( 6.777 6.777 6.777) 11.738 10.408 ( 7.570 7.570 7.570) 13.112 11.122 ( 3.103 3.103 3.103) 5.375 11.122 ( 3.103 3.103 3.103) 5.375 11.123 ( -2.762 -2.762 -2.762) 4.785 11.384 ( 2.385 2.385 2.385) 4.131 11.384 ( 2.385 2.385 2.385) 4.131 11.493 ( 2.620 2.620 2.620) 4.537 11.808 ( -3.492 -3.492 -3.492) 6.049 11.808 ( -3.492 -3.492 -3.492) 6.049 11.827 ( -1.965 -1.965 -1.965) 3.403 25.812 ( 0.497 0.497 0.497) 0.861 25.826 ( 0.345 0.345 0.345) 0.598 25.826 ( 0.345 0.345 0.345) 0.598 25.842 ( -0.055 -0.055 -0.055) 0.095 ======================= Grid point 274 (43/45) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 3.549 6.833 7.376) 10.663 2.354 ( -2.010 5.216 5.900) 8.128 2.445 ( 8.688 2.504 1.989) 9.258 2.537 ( 4.318 -1.075 -0.454) 4.472 2.557 ( 4.034 -0.222 -1.402) 4.276 2.675 ( -5.465 -1.901 -2.365) 6.251 2.829 ( -4.851 -6.762 -6.063) 10.296 2.849 ( -5.979 -6.835 -7.133) 11.547 5.008 ( 7.758 14.171 14.362) 21.617 5.058 ( 2.757 12.689 13.147) 18.479 5.124 ( 6.280 10.849 10.382) 16.276 5.155 ( 3.176 10.135 9.952) 14.555 6.268 ( -1.691 -4.039 -3.320) 5.495 6.272 ( -2.255 -4.211 -3.382) 5.853 6.350 ( 4.528 -4.621 -6.261) 9.003 6.535 ( -11.715 -7.021 -7.593) 15.627 7.535 ( -2.048 -9.213 -9.745) 13.566 7.550 ( -2.900 -11.299 -9.054) 14.767 7.851 ( -4.967 -17.312 -18.191) 25.599 7.872 ( -6.240 -18.332 -18.421) 26.726 10.425 ( 1.418 10.185 10.778) 14.896 10.431 ( 0.850 11.115 10.746) 15.483 10.642 ( 12.216 5.686 5.254) 14.462 10.899 ( -12.150 5.285 4.391) 13.958 11.181 ( 1.393 2.405 3.654) 4.591 11.185 ( 0.817 2.955 3.706) 4.809 11.440 ( 3.555 1.496 0.968) 3.977 11.495 ( 0.119 -0.241 -0.992) 1.028 11.559 ( 7.066 -1.954 -1.554) 7.494 11.706 ( -6.019 -3.857 -3.670) 8.036 11.766 ( -0.402 -3.788 -3.981) 5.510 11.787 ( -1.819 -2.907 -3.000) 4.557 25.822 ( 0.401 0.533 0.529) 0.852 25.828 ( -0.096 0.495 0.489) 0.703 25.834 ( 0.315 0.277 0.282) 0.505 25.839 ( -0.179 0.155 0.160) 0.286 ======================= Grid point 283 (44/45) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 5.206 6.159 2.972) 8.595 2.488 ( 3.470 4.494 0.512) 5.700 2.508 ( 3.662 3.908 0.417) 5.372 2.520 ( 2.773 1.485 0.647) 3.211 2.564 ( 1.375 0.129 -0.625) 1.516 2.625 ( -2.631 -3.166 -1.732) 4.466 2.688 ( -6.351 -5.516 -3.569) 9.138 2.706 ( -6.604 -6.557 -5.022) 10.575 5.240 ( 6.792 6.988 13.100) 16.327 5.265 ( 4.916 5.642 12.339) 14.431 5.284 ( 5.007 4.286 11.470) 13.229 5.305 ( 3.649 3.473 10.760) 11.881 6.206 ( -1.343 -1.233 -3.550) 3.991 6.229 ( -1.637 -0.187 -3.110) 3.519 6.251 ( -0.834 -2.424 -5.194) 5.792 6.356 ( -8.314 -8.607 -4.956) 12.952 7.429 ( -1.080 -0.778 -13.902) 13.966 7.443 ( -1.807 -0.695 -15.291) 15.413 7.571 ( -7.296 -8.071 -17.640) 20.725 7.590 ( -8.193 -8.506 -19.044) 22.409 10.584 ( 5.667 5.755 13.872) 16.052 10.645 ( 4.547 5.051 11.812) 13.628 10.687 ( 3.765 3.115 12.598) 13.512 10.849 ( -6.785 -7.067 12.895) 16.194 11.266 ( 4.465 4.950 -1.396) 6.811 11.304 ( 3.317 4.152 -3.573) 6.403 11.422 ( -0.860 -1.695 -1.617) 2.496 11.463 ( -1.954 -2.388 -3.335) 4.543 11.585 ( 2.839 3.089 -1.121) 4.342 11.661 ( -1.973 -1.337 -3.645) 4.355 11.683 ( -1.810 -2.351 -3.772) 4.799 11.722 ( -3.021 -3.103 -3.312) 5.452 25.832 ( 0.369 0.367 0.540) 0.750 25.836 ( 0.158 0.147 0.482) 0.528 25.837 ( 0.102 0.112 0.434) 0.459 25.840 ( -0.057 -0.054 0.341) 0.350 ======================= Grid point 364 (45/45) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.515 ( 2.385 2.385 2.385) 4.131 2.515 ( 2.385 2.385 2.385) 4.131 2.536 ( 1.477 1.477 1.477) 2.558 2.536 ( 1.477 1.477 1.477) 2.558 2.558 ( 0.560 0.560 0.560) 0.970 2.592 ( -1.577 -1.577 -1.577) 2.732 2.614 ( -3.605 -3.605 -3.605) 6.244 2.614 ( -3.605 -3.605 -3.605) 6.244 5.450 ( 6.054 6.054 6.054) 10.485 5.463 ( 5.221 5.221 5.221) 9.043 5.463 ( 5.221 5.221 5.221) 9.043 5.473 ( 4.564 4.564 4.564) 7.906 6.152 ( -1.973 -1.973 -1.973) 3.417 6.156 ( -2.033 -2.033 -2.033) 3.521 6.156 ( -2.033 -2.033 -2.033) 3.521 6.227 ( -6.223 -6.223 -6.223) 10.778 7.248 ( -3.562 -3.562 -3.562) 6.169 7.248 ( -3.562 -3.562 -3.562) 6.169 7.309 ( -7.310 -7.310 -7.310) 12.661 7.309 ( -7.310 -7.310 -7.310) 12.661 10.831 ( 7.044 7.044 7.044) 12.200 10.831 ( 7.044 7.044 7.044) 12.200 10.874 ( 5.721 5.721 5.721) 9.909 10.992 ( -1.190 -1.190 -1.190) 2.061 11.260 ( 1.150 1.150 1.150) 1.992 11.260 ( 1.150 1.150 1.150) 1.992 11.371 ( -3.668 -3.668 -3.668) 6.353 11.371 ( -3.668 -3.668 -3.668) 6.353 11.592 ( 0.696 0.696 0.696) 1.205 11.615 ( -1.096 -1.096 -1.096) 1.899 11.615 ( -1.096 -1.096 -1.096) 1.899 11.656 ( -2.877 -2.877 -2.877) 4.983 25.841 ( 0.301 0.301 0.301) 0.522 25.843 ( 0.164 0.164 0.164) 0.285 25.843 ( 0.164 0.164 0.164) 0.285 25.845 ( 0.075 0.075 0.075) 0.130 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/26244 10.0 1644.366 1644.366 1644.366 0.000 0.000 -0.000 3/26244 20.0 458.768 458.768 458.768 0.000 0.000 -0.000 3/26244 30.0 251.406 251.406 251.406 0.000 0.000 -0.000 3/26244 40.0 168.362 168.362 168.362 0.000 0.000 0.000 3/26244 50.0 121.353 121.353 121.353 0.000 0.000 0.000 3/26244 60.0 90.523 90.523 90.523 0.000 0.000 0.000 3/26244 70.0 69.350 69.350 69.350 0.000 0.000 0.000 3/26244 80.0 54.590 54.590 54.590 0.000 0.000 0.000 3/26244 90.0 44.148 44.148 44.148 0.000 0.000 0.000 3/26244 100.0 36.614 36.614 36.614 0.000 0.000 0.000 3/26244 110.0 31.050 31.050 31.050 0.000 0.000 0.000 3/26244 120.0 26.844 26.844 26.844 0.000 0.000 0.000 3/26244 130.0 23.590 23.590 23.590 0.000 0.000 0.000 3/26244 140.0 21.017 21.017 21.017 0.000 0.000 0.000 3/26244 150.0 18.944 18.944 18.944 0.000 0.000 0.000 3/26244 160.0 17.244 17.244 17.244 0.000 0.000 0.000 3/26244 170.0 15.828 15.828 15.828 0.000 0.000 0.000 3/26244 180.0 14.632 14.632 14.632 0.000 0.000 0.000 3/26244 190.0 13.609 13.609 13.609 0.000 0.000 0.000 3/26244 200.0 12.725 12.725 12.725 0.000 0.000 0.000 3/26244 210.0 11.954 11.954 11.954 0.000 0.000 0.000 3/26244 220.0 11.275 11.275 11.275 0.000 0.000 0.000 3/26244 230.0 10.672 10.672 10.672 0.000 0.000 0.000 3/26244 240.0 10.133 10.133 10.133 0.000 0.000 0.000 3/26244 250.0 9.649 9.649 9.649 0.000 0.000 0.000 3/26244 260.0 9.212 9.212 9.212 0.000 0.000 0.000 3/26244 270.0 8.814 8.814 8.814 0.000 0.000 0.000 3/26244 280.0 8.451 8.451 8.451 0.000 0.000 0.000 3/26244 290.0 8.118 8.118 8.118 0.000 0.000 0.000 3/26244 300.0 7.811 7.811 7.811 0.000 0.000 0.000 3/26244 310.0 7.528 7.528 7.528 0.000 0.000 0.000 3/26244 320.0 7.265 7.265 7.265 0.000 0.000 0.000 3/26244 330.0 7.021 7.021 7.021 0.000 0.000 0.000 3/26244 340.0 6.794 6.794 6.794 0.000 0.000 0.000 3/26244 350.0 6.581 6.581 6.581 0.000 0.000 0.000 3/26244 360.0 6.382 6.382 6.382 0.000 0.000 0.000 3/26244 370.0 6.195 6.195 6.195 0.000 0.000 0.000 3/26244 380.0 6.019 6.019 6.019 0.000 0.000 0.000 3/26244 390.0 5.853 5.853 5.853 0.000 0.000 0.000 3/26244 400.0 5.697 5.697 5.697 0.000 0.000 0.000 3/26244 410.0 5.548 5.548 5.548 0.000 0.000 0.000 3/26244 420.0 5.408 5.408 5.408 0.000 0.000 0.000 3/26244 430.0 5.275 5.275 5.275 0.000 0.000 0.000 3/26244 440.0 5.148 5.148 5.148 0.000 0.000 0.000 3/26244 450.0 5.027 5.027 5.027 0.000 0.000 0.000 3/26244 460.0 4.913 4.913 4.913 0.000 0.000 0.000 3/26244 470.0 4.803 4.803 4.803 0.000 0.000 0.000 3/26244 480.0 4.698 4.698 4.698 0.000 0.000 0.000 3/26244 490.0 4.598 4.598 4.598 0.000 0.000 0.000 3/26244 500.0 4.502 4.502 4.502 0.000 0.000 0.000 3/26244 510.0 4.411 4.411 4.411 0.000 0.000 0.000 3/26244 520.0 4.322 4.322 4.322 0.000 0.000 0.000 3/26244 530.0 4.238 4.238 4.238 0.000 0.000 0.000 3/26244 540.0 4.157 4.157 4.157 0.000 0.000 0.000 3/26244 550.0 4.079 4.079 4.079 0.000 0.000 0.000 3/26244 560.0 4.003 4.003 4.003 0.000 0.000 0.000 3/26244 570.0 3.931 3.931 3.931 0.000 0.000 0.000 3/26244 580.0 3.861 3.861 3.861 0.000 0.000 0.000 3/26244 590.0 3.794 3.794 3.794 0.000 0.000 0.000 3/26244 600.0 3.729 3.729 3.729 0.000 0.000 0.000 3/26244 610.0 3.666 3.666 3.666 0.000 0.000 0.000 3/26244 620.0 3.606 3.606 3.606 0.000 0.000 0.000 3/26244 630.0 3.547 3.547 3.547 0.000 0.000 0.000 3/26244 640.0 3.490 3.490 3.490 0.000 0.000 0.000 3/26244 650.0 3.436 3.436 3.436 0.000 0.000 0.000 3/26244 660.0 3.382 3.382 3.382 0.000 0.000 0.000 3/26244 670.0 3.331 3.331 3.331 0.000 0.000 0.000 3/26244 680.0 3.281 3.281 3.281 0.000 0.000 0.000 3/26244 690.0 3.232 3.232 3.232 0.000 0.000 0.000 3/26244 700.0 3.185 3.185 3.185 0.000 0.000 0.000 3/26244 710.0 3.140 3.140 3.140 0.000 0.000 0.000 3/26244 720.0 3.095 3.095 3.095 0.000 0.000 0.000 3/26244 730.0 3.052 3.052 3.052 0.000 0.000 0.000 3/26244 740.0 3.010 3.010 3.010 0.000 0.000 0.000 3/26244 750.0 2.970 2.970 2.970 0.000 0.000 0.000 3/26244 760.0 2.930 2.930 2.930 0.000 0.000 0.000 3/26244 770.0 2.891 2.891 2.891 0.000 0.000 0.000 3/26244 780.0 2.854 2.854 2.854 0.000 0.000 0.000 3/26244 790.0 2.817 2.817 2.817 0.000 0.000 0.000 3/26244 800.0 2.782 2.782 2.782 0.000 0.000 0.000 3/26244 810.0 2.747 2.747 2.747 0.000 0.000 0.000 3/26244 820.0 2.713 2.713 2.713 0.000 0.000 0.000 3/26244 830.0 2.680 2.680 2.680 0.000 0.000 0.000 3/26244 840.0 2.648 2.648 2.648 0.000 0.000 0.000 3/26244 850.0 2.616 2.616 2.616 0.000 0.000 0.000 3/26244 860.0 2.585 2.585 2.585 0.000 0.000 0.000 3/26244 870.0 2.555 2.555 2.555 0.000 0.000 0.000 3/26244 880.0 2.526 2.526 2.526 0.000 0.000 0.000 3/26244 890.0 2.497 2.497 2.497 0.000 0.000 0.000 3/26244 900.0 2.469 2.469 2.469 0.000 0.000 0.000 3/26244 910.0 2.442 2.442 2.442 0.000 0.000 0.000 3/26244 920.0 2.415 2.415 2.415 0.000 0.000 0.000 3/26244 930.0 2.389 2.389 2.389 0.000 0.000 0.000 3/26244 940.0 2.363 2.363 2.363 0.000 0.000 0.000 3/26244 950.0 2.338 2.338 2.338 0.000 0.000 0.000 3/26244 960.0 2.314 2.314 2.314 0.000 0.000 0.000 3/26244 970.0 2.290 2.290 2.290 0.000 0.000 0.000 3/26244 980.0 2.266 2.266 2.266 0.000 0.000 0.000 3/26244 990.0 2.243 2.243 2.243 0.000 0.000 0.000 3/26244 1000.0 2.221 2.221 2.221 0.000 0.000 0.000 3/26244 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:07:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|